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#Quantum ESPRESSO

Showing: 41 courses
nanohubtechtalks

Modeling of P-N Junction Devices for Photovoltaic Applications

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Explore P-N junction device modeling for photovoltaics using ADEPT, Quantum ESPRESSO, and S4. Learn to simulate various materials and structures, calculate properties, and optimize solar cell designs.
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7 Lesons
32 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

Condensed Matter Physics Class and Research Experience with MIT Atomic-Scale Modeling Toolkit

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Explore condensed matter physics through simulations and research experiences using the MIT Atomic-Scale Modeling Toolkit. Learn about covalent bonding, bandstructure, phonons, and magnetic phase transitions.
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15 Lesons
1 hour 5 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
Materials Cloud

Iron Oxides and Silicates at Extreme Conditions - Advanced Quantum ESPRESSO Tutorial 2022

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Explore iron oxides and silicates under extreme conditions, focusing on spin transitions and their impact on Earth's lower mantle seismology and dynamics.
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22 Lesons
1 hour 4 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

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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

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
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

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

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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

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
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

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
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
Materials Cloud

Electronic-Structure Methods for Materials Science - Advanced Quantum ESPRESSO Tutorial

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Explore advanced electronic-structure methods for materials science, focusing on Hubbard and Koopmans functionals from linear response in Quantum ESPRESSO.
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19 Lesons
1 hour 13 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

Maximally Localized Wannier Functions: Theory and Recent Developments - Lecture 1.4

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Explore maximally localized Wannier functions, their theoretical foundations, and latest advancements in quantum materials research.
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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