4 тысяч подписчиков
194 видео
QE tutorial 2022 - Hands-on: Maximally localized Wannier functions using Wannier90 - Marrazzo & Qiao
Converting Python 2 to Python 3
Chris Pickard: Random search as high throughput computation
11 MDL - Steven G. Louie: The fascinating quantum world of two-dimensional materials
22 MDL - Jens K. Nørskov: Catalysis for sustainable production of fuels and chemicals
37 MDL- Massimiliano Di Ventra: MemComputing: when memory becomes a computing tool.
QE school 2023 - 4.2 Koopmans compliance: Towards a functional theory of the spectral density
QE school 2023 - 1.2 Introduction to density-functional theory
QE school 2023 - 2.3 Beyond harmonic phonons: Phase diagrams and phase transitions
Fascination and industrial value of materials modeling
QE school 2023 - 4.4 Koopmans spectral functionals: implementation in periodic boundary conditions
QE school 2023 - 5.4 Concluding remarks
QE tutorial 2022 - Koopmans functionals in practice - Edward Linscott
QE tutorial 2022 - Hands-on: Spectral properties of finite and extended systems
QE tutorial 2022 - Day 2 discussion
QE school 2023 - 4.1 Koopmans functionals: Basic concepts
QE school 2023 - 2.2 Electron-phonon coupling from first-principles
QE school 2023 - 3.2 First-principles calculation of Hubbard parameters using linear-response theory
QE school 2023 - 2.1 Density-functional perturbation theory: Phonons
QE school 2023 - 5.2 AiiDA-Vibroscopy: all-functional infrared and Raman spectra
QE school 2023 - 3.4 Successes and failures of DFT+U in ferroic materials
MARVEL Communication open mic session - Nicola Nosengo
QE school 2023 - 5.3 Computational Workflows for an Accelerated Design of Novel Materials
QE school 2023 - 4.5 Ab initio many-body perturbation theory
Testing AiiDA plugins with pytest and Travis
34 MDL - Claudia Felser: Chirality and Topology
Methods for computational biology and drug discovery
QE school 2023 - 1.4 Maximally localized Wannier functions: theory and recent developments
The AiiDA Plugin Ecosystem
QE school 2023 - 4.3 Koopmans functionals in practice: minimisation, screening coefficients, ...
QE school 2023 - 3.5 Phonons and electron-phonon coupling using DFPT+U
36 MDL- Dominika Zgid: Ab-initio Green’s functions methods for molecules and solids.
