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#Density Functional Theory

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The Julia Programming Language

A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop

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Explore density-functional theory and numerical techniques for solving it using Julia. Learn about discretization, solution algorithms, and practical implementation with hands-on coding exercises.
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9 Lesons
3 hours 1 minute
On-Demand
Free-Video
The Julia Programming Language

DFTK - A Julian Approach for Simulating Electrons in Solids

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Introducing DFTK: A Julia package for density-functional theory simulations, offering flexibility for practical calculations and mathematical development in electronic structure research.
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20 Lesons
26 minutes
On-Demand
Free-Video
Mineralogical Society of America

At the Top of Mt. Fuji - Uniting Theory and Observations of Oxygen Triple Isotope Systematics

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Explore oxygen triple isotope systematics through theory and observations, uniting molecular insights with practical applications in geochemistry and beyond.
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20 Lesons
27 minutes
On-Demand
Free-Video
The Julia Programming Language

Physics-Informed Automatic Differentiation in Scientific Simulations

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Explore how automatic differentiation intersects with physical symmetries and numerical analysis in scientific simulations, focusing on materials science applications in DFTK.jl.
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1 Lesons
10 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Calculating the Adsorption Energy of a Charged Adsorbent in a Periodic Metallic System: BH4 Hydrolysis on AG(111) and AU(111) Surfaces

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Learn to calculate adsorption energy for charged adsorbents on periodic metallic systems, focusing on BH4 hydrolysis on AG(111) and AU(111) surfaces.
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1 Lesons
26 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

DFT on Expensive GPU-based Supercomputer

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Explore advanced density functional theory computations using high-performance GPU supercomputers for cutting-edge quantum chemistry research.
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1 Lesons
25 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Recently Added Features in DCDFTBMD Program

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Explore recent additions to DCDFTBMD program, enhancing molecular dynamics simulations and computational chemistry capabilities.
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1 Lesons
22 minutes
On-Demand
Free-Video
PCS Institute for Basic Science

Large Anomalous Hall Conductivity in CoS2

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Explore the anomalous Hall conductivity in CoS2, examining its pyrite structure, ferromagnetic properties, and electronic characteristics through experimental data and DFT results.
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26 Lesons
48 minutes
On-Demand
Free-Video
ICTP-SAIFR

Estudos de Primeiros Princípios de Ligas BiV_{1-x}O_{4}Mo_{x} para Clivagem Fotocatalítica da Água

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Explore estudos de primeiros princípios de ligas BiV_{1-x}O_{4}Mo_{x} para clivagem fotocatalítica da água, apresentados por Cedric Rocha Leão na conferência de Teoria da Matéria Condensada do ICTP-SAIFR.
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1 Lesons
29 minutes
On-Demand
Free-Video
ICTP-SAIFR

Constructing Realistic Low-Energy Effective Models of Materials

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Explore techniques for constructing realistic low-energy effective models of materials, enhancing understanding of condensed matter theory.
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1 Lesons
34 minutes
On-Demand
Free-Video
Alan Turing Institute

Breaking the Curse of Dimension in Quantum Mechanical Computations Through Analysis and Probability

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Explore quantum mechanical computations, focusing on breaking dimensional constraints through analysis and probability. Learn about density functional theory and recent approaches to tackle existing issues.
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10 Lesons
26 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Strictly-Correlated Electron Functional and Multimarginal Optimal Transport

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Explore convex optimization methods for multi-marginal transport problems in density functional theory, including relaxation techniques and rounding schemes for energy bounds.
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11 Lesons
29 minutes
On-Demand
Free-Video
Centre for Quantum Technologies

Demystifying Density Functional Theory: From Fundamentals to Applications

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Uncover the fundamental principles and applications of Density Functional Theory (DFT), exploring its role in physics, chemistry, and biology while understanding its operational framework and research potential.
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1 Lesons
41 minutes
On-Demand
Free-Video
APS Physics

Shock Physics on the Sandia Z Pulsed Power Machine

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Explore extreme dynamic compression studies using the Sandia Z Machine, focusing on deuterium's molecular-to-atomic transition and insulator-to-metal transition under various pressure and temperature conditions.
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29 Lesons
1 hour 1 minute
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Matrix Product States for Real Materials

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Explore recent advances in combining MPS algorithms with DMFT and DFT to study strongly correlated materials, focusing on applications to transition metal and rare earth oxides.
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1 Lesons
30 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Density Functional Theory - IPAM at UCLA

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Comprehensive exploration of density functional theory, covering advanced concepts and applications in materials science, presented by Prof. Vikram Gavini at IPAM's exascale mathematics workshop.
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1 Lesons
1 hour 22 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Density Functional Theory - IPAM at UCLA

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Comprehensive introduction to density functional theory, exploring its principles and applications in materials science and computational physics.
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1 Lesons
1 hour 30 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Symbolic Regression for Discovery of a DFT Functional - IPAM at UCLA

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Explore symbolic regression for DFT functional discovery, combining AutoML ideas to improve existing models in computational chemistry and materials science.
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18 Lesons
53 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Machine Learning to Improve the Exchange and Correlation Functional in DFT

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Explore machine learning approaches to improve exchange and correlation functionals in density functional theory, discussing physically informed methods and their advantages in quantum mechanics.
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27 Lesons
54 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Fast, Accurate and Large-Scale Ab-Initio Calculations for Materials Modeling

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Explore advanced computational methods for large-scale density functional theory calculations, their applications in materials modeling, and the performance of the DFT-FE open-source code.
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21 Lesons
52 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Many-Body Perturbation Theory and Wavefunction Methods: A Physics Perspective

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Explore many-body perturbation theory and wavefunction methods from a physics perspective, covering applications, multiscale modeling, and advanced quantum mechanics concepts.
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24 Lesons
1 hour 7 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Elements of Electronic Structure Calculations - HF and DFT - IPAM at UCLA

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Explore fundamental concepts of electronic structure calculations, including Hartree-Fock and Density Functional Theory, with insights on modern methodologies and applications in quantum mechanics.
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14 Lesons
43 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Conditional Probability Density Functional Theory - IPAM at UCLA

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Explore conditional probability density functional theory for electronic structure calculations, addressing challenges in DFT and offering insights into ground-state correlations and warm dense matter simulations.
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31 Lesons
51 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Stochastic Density Functional Theory - IPAM at UCLA

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Explore stochastic density functional theory for efficient ground-state calculations in extended materials, including noise reduction techniques and applications in warm dense matter at elevated temperatures.
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10 Lesons
42 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Molecular Electron Densities via Machine Learning - IPAM at UCLA

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Explore machine learning techniques for predicting molecular electron densities and energies, with applications in quantum mechanics and molecular dynamics simulations.
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18 Lesons
38 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Error Bounds for Properties in Planewave Electronic Structure Calculations

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Explore error bounds in planewave electronic structure calculations, focusing on ground state density matrix and interatomic forces estimation. Learn efficient approximation methods and see numerical results for materials systems.
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23 Lesons
39 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Generating Reference Data and Controlling Accuracy in DFT and Hybrid DFT Simulations

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Explore advanced techniques in DFT simulations, including all-electron approaches, pseudopotential validation, and hybrid DFT acceleration methods for improved accuracy and efficiency in quantum mechanics calculations.
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21 Lesons
58 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Large Scale Hybrid DFT Functionals - Fast Algorithms and Finite-Size Effects - IPAM at UCLA

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Explore accelerating DFT calculations with hybrid functionals and finite-size effects in Hartree-Fock calculations for periodic systems in this advanced mathematics lecture.
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23 Lesons
51 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Large-Coupling Strength Expansion in DFT and Hartree-Fock Adiabatic Connections

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Explore large-coupling strength expansions in DFT and Hartree-Fock adiabatic connections, examining their applications in quantum chemistry and electronic structure theory.
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10 Lesons
45 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Quantum Mechanical Calculations of Electron Interactions in Condensed Matter

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Explore precise quantum mechanical calculations for electron interactions in condensed matter, covering theory, challenges, and recent advancements in computational methods.
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20 Lesons
48 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Recent Results in Density Functional Theory - IPAM at UCLA

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Explore recent advancements in Density Functional Theory, including the Lieb-Oxford bound and Local Density Approximation, presented by Mathieu Lewin at IPAM's workshop on Model Reduction in Quantum Mechanics.
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13 Lesons
45 minutes
On-Demand
Free-Video
International Centre for Theoretical Sciences

Spontaneous Disorder Near the Mott Transition on Frustrated Lattices

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Explore spontaneous disorder in frustrated lattices near Mott transitions. Examine pyrochlore models, effective theories, and experimental realizations in molybdates. Analyze phase diagrams, magnetization, and transport properties.
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32 Lesons
48 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Electronic Structure Calculations of Chiral Matter - IPAM at UCLA

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Explore electronic structure calculations for chiral materials, focusing on quasi-1D nanostructures. Learn about helical Bloch waves, Kohn-Sham DFT, and machine learning techniques for predicting electronic fields.
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1 Lesons
53 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Basis-Set Correction Based on Density-Functional Theory - IPAM at UCLA

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Rigorous framework for basis-set correction in quantum mechanics using density-functional theory, explored through a one-dimensional model with delta-potential interactions for systematic analysis.
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1 Lesons
33 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Beyond Density Functional Approximations by Lessons From Density Functional Theory

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Exploring alternatives to density functional approximations in quantum mechanics, focusing on extrapolating model families and generalizing Kato's cusp condition for improved accuracy in electronic systems.
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1 Lesons
58 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Fast Algorithm for the Strong-Interaction Limit of Density Functional Theory

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Explore a novel algorithm for computing the strong-interaction limit in density functional theory, enhancing accuracy in modeling strongly correlated systems and overcoming computational challenges.
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1 Lesons
1 hour
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

From Electrons to the Simulation of Materials - IPAM at UCLA

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Explore computational workflows for predicting complex materials properties, from phase diagrams to nanostructures, using density functional theory and machine learning potentials.
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1 Lesons
56 minutes
On-Demand
Free-Video
Kavli Institute for Theoretical Physics

ML-Accelerated DFT Sampling of Catalytic Processes at Heterogeneous Interfaces - Al Fortunelli

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Explores machine learning-accelerated density functional theory for sampling catalytic processes at heterogeneous interfaces, advancing computational methods in materials science and chemistry.
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1 Lesons
29 minutes
On-Demand
Free-Video
Institut Henri Poincaré

Some Open Mathematical Problems Concerning Charged Quantum Particles

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Explore open mathematical challenges related to charged quantum particles, delving into complex theoretical concepts and unsolved problems in quantum physics.
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1 Lesons
1 hour 31 minutes
On-Demand
Free-Video
nanohubtechtalks

Chemistry and Materials with the Amsterdam Modeling Suite

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Explore atomistic simulations using Amsterdam Modeling Suite. Learn about AMS driver, DFT engines, force fields, and PARAMS for novel molecular interactions. Gain insights through demos and practical applications.
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17 Lesons
56 minutes
On-Demand
Free-Video
nanohubtechtalks

Teaching and Learning with the MIT Atomic Scale Modeling Toolkit - Classical and Quantum Atomic Modeling

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Explore classical and quantum atomic modeling using MIT's toolkit. Perform molecular dynamics, Monte Carlo simulations, and quantum chemistry computations. Learn practical applications for various physics and chemistry courses.
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9 Lesons
59 minutes
On-Demand
Free-Video
nanohubtechtalks

Density Functional Theory: Introduction and Applications

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Explore Density Functional Theory fundamentals and applications using Quantum Espresso on nanoHUB. Learn to compute electronic structures, densities of state, total energies, and bulk modulus for materials.
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22 Lesons
1 hour 9 minutes
On-Demand
Free-Video
nanohubtechtalks

Interactive Modeling of Materials with DFT Using Quantum ESPRESSO - MIT Atomic Scale Toolkit

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Explore interactive modeling of materials using density functional theory with Quantum ESPRESSO in the MIT Atomic-Scale Modeling Toolkit. Learn to compute and analyze various material properties through hands-on examples.
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16 Lesons
1 hour 3 minutes
On-Demand
Free-Video
nanohubtechtalks

DFT with SIESTA, Data Visualization, and Sophomore-level CURE Using MIT Atomic-Scale Modeling Toolkit

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Explore density functional theory, data visualization, and undergraduate research experiences using the MIT Atomic-Scale Modeling Toolkit for modern physics and condensed matter studies.
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24 Lesons
56 minutes
On-Demand
Free-Video
Galileo Galilei Institute

The Equation of State Between Nuclear Structure and Astrophysics - Lecture 4

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Explore nuclear physics concepts, focusing on the equation of state and its connections to nuclear structure and astrophysics in this advanced lecture.
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1 Lesons
1 hour 53 minutes
On-Demand
Free-Video
Galileo Galilei Institute

The Equation of State Between Nuclear Structure and Nuclear Astrophysics and Beyond - Lecture 1

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Explore the interplay between nuclear structure and astrophysics, focusing on the equation of state and its implications for understanding cosmic phenomena.
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1 Lesons
1 hour 47 minutes
On-Demand
Free-Video
International Centre for Theoretical Sciences

Getting from DaFT to DeFT: An Introduction to Using DFT for 2D Materials

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Comprehensive introduction to Density Functional Theory for 2D materials, covering fundamental concepts, applications, and practical implementation techniques.
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1 Lesons
1 hour 17 minutes
On-Demand
Free-Video
International Centre for Theoretical Sciences

Engineering 2D Electron and Hole Gases at Si/SiGe Interfaces - Insights from DFT

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Explore DFT insights on engineering 2D electron and hole gases at Si/SiGe interfaces, part of a workshop on emergent phenomena in 2D quantum materials and heterostructures.
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1 Lesons
22 minutes
On-Demand
Free-Video
QChemSoftware

PBC Development in Q-Chem - 2024 Wormit Award

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Explore advancements in Q-Chem's PBC package for periodic systems, including hybrid DFT speedup and MPI parallelization. Learn about current functionality and future development directions.
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1 Lesons
1 hour 2 minutes
On-Demand
Free-Video
QChemSoftware

Q-Chem: An Engine for Innovation - 2024 Virtual Winter School in Computational Chemistry

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Explore recent developments and new features in Q-Chem code with Martin Head-Gordon from UC Berkeley, highlighting advancements in computational chemistry software.
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1 Lesons
36 minutes
On-Demand
Free-Video
QChemSoftware

OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking - 2023 Besley Award

0 rewiews
Advances in OO-DFT for modeling core-level excitations, focusing on SGM method and spin contamination. Applications to transient X-ray absorption spectroscopy, including Jahn-Teller distortion and symmetry breaking in molecular cations.
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1 Lesons
1 hour
On-Demand
Free-Video
QChemSoftware

Introduction to Q-Chem Software Package - Session 1

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Explore Q-Chem software: features, community, and applications in computational chemistry. Learn about ground state methods, excited states, and molecular dynamics simulations.
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21 Lesons
31 minutes
On-Demand
Free-Video
QChemSoftware

Density Functional Theory Overview - 2023 Virtual Winter School in Computational Chemistry

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Explore density functional theory methods with Prof. Martin Head-Gordon, covering key concepts, functional design, and performance analysis in computational chemistry.
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18 Lesons
1 hour 3 minutes
On-Demand
Free-Video
QChemSoftware

Molecular Properties and Spectra Using DFT and TDDFT - Session 6

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Explore DFT and TDDFT applications in molecular properties and spectra with Prof. Martin Head-Gordon. Covers first/second-order properties and excited states, with accompanying lab exercise.
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5 Lesons
17 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

MRSF-TDDFT - Balancing Dynamic and NonDynamic Electron Correlations

0 rewiews
Explore advanced quantum chemistry techniques for balancing dynamic and non-dynamic electron correlations in MRSF-TDDFT calculations.
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1 Lesons
57 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Efficient and Accurate van der Waals Correction for Density Functional Approaches in Material Simulations

0 rewiews
Explore efficient van der Waals corrections for density functional approaches in material simulations, enhancing accuracy in computational chemistry.
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1 Lesons
27 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Electronic-Structure Informatics: Concept, Method, Applications, and Plausible Extension

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Explore electronic-structure informatics, covering concepts, methods, applications, and potential extensions in computational chemistry and materials science.
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1 Lesons
29 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

A Non-Hermitian Approach to the Representability Issue in Density-Matrix Embedding Theory

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Explore non-hermitian approaches to representability in density-matrix embedding theory, enhancing understanding of quantum chemistry concepts and computational methods.
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1 Lesons
23 minutes
On-Demand
Free-Video
Materials Cloud

QE Tutorial 2022 - Design of Auxiliary Systems and Connectors for Spectroscopy

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Explore advanced quantum mechanics concepts, focusing on Hubbard and Koopmans functionals in linear response, with emphasis on auxiliary systems and spectroscopy design.
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24 Lesons
1 hour 3 minutes
On-Demand
Free-Video
Materials Cloud

Spectral Properties of Finite and Extended Systems Using the KCW Code - QE Tutorial 2022

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Explore spectral properties of finite and extended systems using KCW code in Quantum ESPRESSO, focusing on Hubbard and Koopmans functionals.
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1 Lesons
1 hour 30 minutes
On-Demand
Free-Video
Materials Cloud

KCW: Implementation of Koopmans Functionals Based on DFPT - Advanced Quantum ESPRESSO Tutorial 2022

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Explore Koopmans functionals implementation in Quantum ESPRESSO using density functional perturbation theory, enhancing electronic structure calculations.
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1 Lesons
47 minutes
On-Demand
Free-Video
Materials Cloud

QE Tutorial 2022 - Spectral Properties of Finite and Extended Systems

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Explore spectral properties of finite and extended systems through hands-on exercises using Quantum ESPRESSO, focusing on Hubbard and Koopmans functionals.
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1 Lesons
1 hour 4 minutes
On-Demand
Free-Video
Materials Cloud

Accelerating the Calculation of Koopmans Screening Parameters Using Machine Learning

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Accelerate Koopmans screening parameter calculations with machine learning techniques in Quantum ESPRESSO, enhancing efficiency in computational materials science.
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19 Lesons
27 minutes
On-Demand
Free-Video
Materials Cloud

Koopmans Functionals in Practice - QE Tutorial 2022

0 rewiews
Explore Koopmans functionals in Quantum ESPRESSO, focusing on practical applications and advanced techniques for electronic structure calculations.
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1 Lesons
53 minutes
On-Demand
Free-Video
Materials Cloud

Koopmans Functionals and Spectral Potential in Quantum ESPRESSO - Tutorial 2

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Explore Koopmans functionals in quantum mechanics, focusing on spectral potential connections and applications in materials science.
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19 Lesons
45 minutes
On-Demand
Free-Video
Materials Cloud

QE Tutorial 2022 - First-Principles Calculation of Hubbard Parameters

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Explore first-principles Hubbard parameter calculations in quantum materials, focusing on chromium oxide and practical applications in advanced quantum simulations.
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14 Lesons
1 hour 54 minutes
On-Demand
Free-Video
Materials Cloud

DFT+U and DFT+U+V: How Does It Work? - Hands-on Tutorial

0 rewiews
Explore DFT+U and DFT+U+V methodologies in Quantum ESPRESSO through hands-on exercises, enhancing understanding of Hubbard-corrected density functional theory.
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1 Lesons
1 hour 9 minutes
On-Demand
Free-Video
Materials Cloud

Accelerating the Calculation of Hubbard Parameters Using Machine Learning - QE Tutorial 2022

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Learn advanced techniques for accelerating Hubbard parameter calculations in Quantum ESPRESSO using machine learning, with a focus on linear response methods and transferability.
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7 Lesons
28 minutes
On-Demand
Free-Video
Inside Livermore Lab

Fast, Accurate and Large-scale Ab-initio Calculations for Materials Modeling

0 rewiews
Explore advanced computational methods for large-scale density functional theory calculations using adaptive finite-element discretization, enhancing materials modeling capabilities.
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1 Lesons
1 hour 13 minutes
On-Demand
Free-Video
Erwin Schrödinger International Institute for Mathematics and Physics (ESI)

Competing Magnetisms and Onset of Static Magnetic Order in Sr2RuO4

0 rewiews
Explore competing magnetic instabilities in Sr2RuO4, their link to superconductivity, and the onset of static magnetic order under strain using first-principles and self-consistent renormalization theories.
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1 Lesons
25 minutes
On-Demand
Free-Video
Valence Labs

Scalable Molecular Simulation of Electrolyte Solutions with Quantum Chemical Accuracy

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Explore advanced molecular simulation techniques for electrolyte solutions using neural network potentials and DFT, achieving quantum chemical accuracy and revealing novel insights in solution behavior.
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5 Lesons
1 hour 12 minutes
On-Demand
Free-Video
QChemSoftware

Q-Chem 6 Generation: Features and Developments in Quantum Chemistry Software

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Explore cutting-edge features in Q-Chem 6, including spectroscopy modeling, energy decomposition analysis, DFT improvements, quantum mechanochemistry, and nuclear-electronic orbital methods.
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1 Lesons
34 minutes
On-Demand
Free-Video
Alan Turing Institute

Machine Learning in Condensed Matter and Materials Physics

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Explore how machine learning enhances simulations of matter, from electronic to molecular structures, boosting computational methods and potentially leading to new physical insights and exotic materials.
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1 Lesons
56 minutes
On-Demand
Free-Video
Cambridge Materials

Efficient Calculation of the Absolute Molecular Entropy

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Learn efficient methods for calculating absolute molecular entropy, combining DFT and semi-empirical approaches to achieve chemical accuracy in free energy computations for realistic chemical reaction modeling.
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10 Lesons
18 minutes
On-Demand
Free-Video
Cambridge Materials

Probing Water-2D Material Interfaces: Quantum and Classical Simulations on Defective and Rough Surfaces

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Explore quantum and classical simulations of water-2D material interfaces, focusing on defects and roughness in hexagonal boron nitride. Gain insights into wettability, slip length, and interfacial properties for desalination and sensing applications.
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15 Lesons
19 minutes
On-Demand
Free-Video
Cambridge Materials

Simulating Thousands of Atoms Using Linear Scaling BigDFT - Applications in Large-Scale Quantum Systems

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Explore linear-scaling DFT for simulating thousands of atoms using BigDFT. Learn about localized support functions, fragment approaches, and applications in large-scale quantum simulations.
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11 Lesons
23 minutes
On-Demand
Free-Video
QMCPACK

Using QMC to Understand Hydrogen Storage in Metal Decorated Graphene - 14/18

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Explore quantum Monte Carlo techniques for analyzing hydrogen storage in metal-decorated graphene, enhancing understanding of advanced energy storage solutions.
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1 Lesons
23 minutes
On-Demand
Free-Video
Materials Cloud

Advanced Quantum ESPRESSO Tutorial: Hubbard and Koopmans Functionals - Day 2 Discussion

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Explore advanced Quantum ESPRESSO concepts: Hubbard and Koopmans functionals from linear response in this in-depth tutorial discussion.
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1 Lesons
17 minutes
On-Demand
Free-Video
Materials Cloud

Advanced Quantum ESPRESSO School: Hubbard and Koopmans Functionals - Lecture 1.1

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Explore advanced Quantum ESPRESSO concepts: Hubbard and Koopmans functionals from linear response in this comprehensive lecture.
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12 Lesons
13 minutes
On-Demand
Free-Video
Erwin Schrödinger International Institute for Mathematics and Physics (ESI)

Magnetocrystalline Anisotropy of Heavy Rare-Earth Atoms on Graphene

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Explore magnetocrystalline anisotropy of heavy rare-earth atoms on graphene using DFT+U method. Uncover electronic and magnetic properties, predict quantum stability, and investigate strain effects.
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1 Lesons
20 minutes
On-Demand
Free-Video
Erwin Schrödinger International Institute for Mathematics and Physics (ESI)

Helical Ground State and Magnetoelectric Properties of Two-Dimensional Nb3Cl8

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Explore helical ground state and magnetoelectric properties of 2D Nb3Cl8, examining ferrovalley coupling, magnetic states, and electric field effects on phase transitions.
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1 Lesons
18 minutes
On-Demand
Free-Video
Erwin Schrödinger International Institute for Mathematics and Physics (ESI)

Hidden Covalent Insulator and Spin Excitations in SrRu2O6

0 rewiews
Explore theoretical study of SrRu2O6, combining DFT and DMFT to investigate its antiferromagnetic properties, spin excitations, and the nature of its paramagnetic state.
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1 Lesons
20 minutes
On-Demand
Free-Video
Materials Cloud

DFT+U and DFT+U+V: Basic Concepts and Applications - Advanced Quantum ESPRESSO Tutorial 2022

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Explore DFT+U and DFT+U+V concepts, applications in materials science, and their impact on electronic localization and energetics in various systems.
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24 Lesons
57 minutes
On-Demand
Free-Video
Materials Cloud

First-Principles Calculation of Hubbard Parameters Using Linear-Response Theory - Tutorial 2022

0 rewiews
Learn advanced techniques for calculating Hubbard parameters using linear-response theory in DFT+U(+V) approach. Explore applications in materials science, including battery voltages and vacancy formation energies.
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22 Lesons
59 minutes
On-Demand
Free-Video
Materials Cloud

Julia for Materials Modelling

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Explore Julia's potential in materials modeling, covering its advantages, ecosystem, and applications in atomistic simulations and density functional theory.
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17 Lesons
59 minutes
On-Demand
Free-Video
Materials Cloud

Introduction to Density-Functional Theory - QE School 2023 Lecture 1.2

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Explore density-functional theory fundamentals, focusing on Hubbard and Koopmans functionals from linear response in advanced quantum calculations.
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1 Lesons
49 minutes
On-Demand
Free-Video
Materials Cloud

First-Principles Calculation of Hubbard Parameters Using Linear-Response Theory - QE School 2023

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Explore first-principles calculation of Hubbard parameters using linear-response theory in advanced Quantum ESPRESSO applications for materials science.
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1 Lesons
59 minutes
On-Demand
Free-Video
Materials Cloud

DFT+U and DFT+U+V: Basic Concepts and Applications - Lecture 3.1

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Explore Hubbard and Koopmans functionals in Density Functional Theory, focusing on applications in battery materials and addressing limitations of standard DFT methods.
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11 Lesons
54 minutes
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Materials Cloud

Dynamical Extension of DFT+U: U(ω) - Advanced Quantum ESPRESSO School 2023 - Lecture 3.3

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Explore dynamical extensions of DFT+U, focusing on Hubbard and Koopmans functionals from linear response. Learn about spectral properties, Green's functions, and dynamical self-energies.
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17 Lesons
44 minutes
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Materials Cloud

Koopmans Compliance: Towards a Functional Theory of the Spectral Density - Lecture 4.2

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Explore Koopmans compliance and its role in developing a functional theory of spectral density, advancing understanding of Hubbard and Koopmans functionals in quantum systems.
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1 Lesons
57 minutes
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Materials Cloud

Koopmans Functionals in Practice: Minimisation and Screening Coefficients - Lecture 4.3

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Explore Koopmans functionals in quantum calculations: minimization techniques, screening coefficients, and practical applications for advanced materials modeling.
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1 Lesons
53 minutes
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Materials Cloud

Koopmans Functionals: Basic Concepts - QE School 2023 - Lecture 4.1

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Explore Koopmans functionals in quantum mechanics, covering fundamental principles and applications in advanced Quantum ESPRESSO calculations.
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1 Lesons
43 minutes
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Materials Cloud

Koopmans Spectral Functionals: Implementation in Periodic Boundary Conditions - QE School 2023

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Explore Koopmans spectral functionals implementation in periodic boundary conditions for advanced Quantum ESPRESSO applications.
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1 Lesons
39 minutes
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Erwin Schrödinger International Institute for Mathematics and Physics (ESI)

Expanding the Portfolio of Two-Dimensional Magnetic Materials and Their Applications

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Explore high-throughput screening of inorganic materials for novel 2D monolayers, focusing on magnetic properties and potential applications in magnet-semiconductor heterostructures.
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1 Lesons
31 minutes
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Erwin Schrödinger International Institute for Mathematics and Physics (ESI)

Predicting the Magnetic Ground State with VASP

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Explore techniques for predicting magnetic ground states using VASP. Learn about cluster multipole expansion, SDFT energy landscapes, and practical tips for first-principles calculations in magnetism.
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38 minutes
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ATOMS UFRJ

Molecular Simulations of Ionic Liquid-Based Systems: From Structural to Optoelectronic Properties

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Explore molecular simulations of ionic liquid systems, examining structural and optoelectronic properties for advanced applications.
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1 Lesons
52 minutes
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PoreLab

Defect Structures and Patterns in Ultrathin Layers

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Explore modeling of out-of-plane deformation in 2D sheets and bilayers, focusing on graphene and hBN. Examine applications to strained sheets, dislocation dipoles, and grain boundaries in flexible layers.
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1 Lesons
39 minutes
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Erwin Schrödinger International Institute for Mathematics and Physics (ESI)

MaZe: A New Approach for Simulating Adiabatic Systems - Lecture

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Explore MaZe, a novel approach for simulating adiabatic systems in physics. Learn about its applications in first principles simulations, polarizable systems, and ionic transport studies.
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39 minutes
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ICTP-SAIFR

Computationally Guided Control of Carriers in Semiconductors - Density Functional Theory and Phase-Boundary Mapping for Thermoelectrics

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Explore computational methods for controlling carriers in semiconductors, focusing on density functional theory and phase-boundary mapping for thermoelectric defect engineering.
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31 minutes
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ICTP-SAIFR

Search for New Electride High Temperature Superconductors

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Explore cutting-edge research on electride high-temperature superconductors, focusing on the search for novel materials with potential technological applications.
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33 minutes
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