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#Computational Materials Science

Showing: 43 courses
Banach Center

Improving Descriptors and Understandings in Material Sciences Using Topological Data Analysis

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Explore Topological Data Analysis applications in Material Sciences to enhance descriptors and deepen understanding of complex structures.
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1 Lesons
22 minutes
On-Demand
Free-Video
nanohubtechtalks

Introduction to Finite Element Analysis of Material Microstructure Properties in nanoHUB

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Explore finite element analysis for material microstructures using OOF2. Learn FEA fundamentals, simulate stress distributions, and discover its applications in materials engineering and education.
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20 Lesons
55 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

High-Throughput Spectroscopy and Material Discovery by Beyond-DFT Work and Data-Analysis

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Explore high-throughput spectroscopy and materials discovery using advanced computational methods, workflows, and data analysis frameworks for accelerated insights in materials science.
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1 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)

Twisted Transition Metal Dicalcogenides - Tests of Quantum Embedding and Theories

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Explore quantum embedding theories and their application to twisted transition metal dicalcogenides, focusing on the Hubbard model and its relevance to experimental observations in materials science.
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1 Lesons
42 minutes
On-Demand
Free-Video
Kavli Institute for Theoretical Physics

Atomistic-Scale Simulations of Realistic, Complex, Reactive Materials

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Explore atomistic-scale simulations of complex, reactive materials using the ReaxFF method. Learn about recent developments in plasma simulations and applications in materials science and chemistry.
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1 Lesons
22 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
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
Cambridge Materials

Dynamical Disorder and Carrier Localization in Halide Perovskites

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Explore dynamical disorder and carrier localization in halide perovskites, focusing on their soft structure, polaronic states, and computational modeling challenges.
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1 Lesons
20 minutes
On-Demand
Free-Video
MICDE University of Michigan

Scaling up Materials Foundation Models - Lecture 4

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Explore scaling materials foundation models for molecules and crystals, neural scaling laws, and generative materials modeling advancements.
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1 Lesons
26 minutes
On-Demand
Free-Video
MICDE University of Michigan

AI Foundation Models for Materials Science

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Explore AI foundation models' applications in materials science, focusing on advancements and potential breakthroughs in the field.
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1 Lesons
29 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

Phonons and Electron-Phonon Coupling Using DFPT+U - Advanced Quantum ESPRESSO Tutorial

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Explore phonons and electron-phonon coupling using DFPT+U in Quantum ESPRESSO, focusing on advanced techniques for Hubbard and Koopmans functionals.
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1 Lesons
1 hour 5 minutes
On-Demand
Free-Video
Materials Cloud

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

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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
AI Institute at UofSC - #AIISC

Generative AI for Creative Design of Novel Materials

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Explore generative AI techniques for innovative material design, focusing on creative approaches to develop novel materials with desired properties and functionalities.
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1 Lesons
53 minutes
On-Demand
Free-Video
Materials Cloud

Managing High-Throughput Workflows with AiiDA - Advanced Quantum ESPRESSO Tutorial

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Explore managing high-throughput workflows with AiiDA for advanced Quantum ESPRESSO calculations, focusing on Hubbard and Koopmans functionals from linear response.
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10 Lesons
11 minutes
On-Demand
Free-Video
Materials Cloud

QE Tutorial 2022 - Materials Cloud and AiiDAlab

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Explore Materials Cloud and AiiDAlab for advanced quantum calculations in this tutorial on Hubbard and Koopmans functionals from linear response.
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4 Lesons
11 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
Materials Cloud

AiiDA Tutorial - The Plugin Ecosystem

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Explore the AiiDA plugin ecosystem and learn how to leverage its capabilities for materials science research and computational workflows.
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1 Lesons
27 minutes
On-Demand
Free-Video
Materials Cloud

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

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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

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

Phonons and Electron-Phonon Coupling Using DFPT+U - QE School 2023 Lecture 3.5

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Explore phonons and electron-phonon coupling using DFPT+U in Quantum ESPRESSO, focusing on Hubbard and Koopmans functionals from linear response.
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1 Lesons
53 minutes
On-Demand
Free-Video
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
On-Demand
Free-Video
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
On-Demand
Free-Video
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
On-Demand
Free-Video
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
On-Demand
Free-Video
MICDE University of Michigan

Foundation Models for Materials Discovery

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Explore foundation models for materials discovery, focusing on their applications and potential in advancing scientific research and innovation.
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1 Lesons
48 minutes
On-Demand
Free-Video
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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1 Lesons
31 minutes
On-Demand
Free-Video
MuST Program for Disordered Materials

An Efficient and Accurate Approach to Strongly Correlated Materials

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Explore an enhanced method for simulating strongly correlated materials using ghost-rotationally-invariant slave-boson (g-RISB) approach, improving accuracy in describing material properties with realistic parameters.
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1 Lesons
53 minutes
On-Demand
Free-Video
Materials Cloud

Electronic and Optical Spectra from Optimally-Tuned Functionals - QE Tutorial 2022

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Explore optimally-tuned functionals for accurate electronic and optical spectra calculations in advanced quantum systems.
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1 Lesons
1 hour 3 minutes
On-Demand
Free-Video
Materials Cloud

Exchange-Correlation Functionals of Density Functional Theory - QE School 2023 Lecture 1.3

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Explore advanced exchange-correlation functionals in DFT, focusing on Hubbard and Koopmans functionals from linear response for enhanced quantum calculations.
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1 Lesons
1 hour 10 minutes
On-Demand
Free-Video
Materials Cloud

Beyond Harmonic Phonons: Phase Diagrams and Phase Transitions - QE School 2023 Lecture 2.3

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Explore advanced quantum mechanics concepts, focusing on phase diagrams and transitions beyond harmonic phonons in materials science.
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1 Lesons
1 hour
On-Demand
Free-Video
Materials Cloud

Density-Functional Perturbation Theory: Phonons - Lecture 2.1

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Explore density-functional perturbation theory and its application to phonon calculations in advanced quantum systems.
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1 Lesons
1 hour 12 minutes
On-Demand
Free-Video
Materials Cloud

Successes and Failures of DFT+U in Ferroic Materials - Lecture 3.4

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Explore successes and failures of DFT+U in ferroic materials, focusing on Hubbard and Koopmans functionals from linear response in advanced quantum calculations.
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1 Lesons
1 hour 4 minutes
On-Demand
Free-Video
Materials Cloud

Ab Initio Many-Body Perturbation Theory - QE School 2023 Lecture 4.5

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Explore advanced quantum mechanics with a focus on Hubbard and Koopmans functionals, delving into linear response theory and many-body perturbation techniques.
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1 Lesons
1 hour 3 minutes
On-Demand
Free-Video
Materials Cloud

AiiDA-Vibroscopy: All-Functional Infrared and Raman Spectra - Lecture 5.2

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Explore AiiDA-Vibroscopy for calculating infrared and Raman spectra using various functionals in Quantum ESPRESSO, enhancing materials research capabilities.
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1 Lesons
1 hour
On-Demand
Free-Video
Materials Cloud

Computational Workflows for an Accelerated Design of Novel Materials - QE School 2023 Lecture 5.3

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Explore computational workflows for accelerated design of novel materials, focusing on Hubbard and Koopmans functionals from linear response in advanced quantum calculations.
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1 Lesons
1 hour 12 minutes
On-Demand
Free-Video