Generating Reference Data and Controlling Accuracy in DFT and Hybrid DFT Simulations
Institute for Pure & Applied Mathematics (IPAM) via YouTube
Overview
Syllabus
Acknowledgements
Context: DFT-Molecular Dynamics
Improving DFT Accuracy: Jacob's Ladder
Improving DFT Accuracy (the Escher view)
First-Principles Molecular Dynamics
Solving the Kohn-Sham equations
All-electron atom
Pseudopotential: definition
Pseudopotentials: a recipe
Norm-conserving potentials
All-electron plane wave calculations (AEPW) • Qbox code 1.74.1 (GPL)
Diamond
Silicon (Z=14)
Reducing the cost of hybrid DFT: Using localized orbitals
Maximally localized Wannier functions
Truncation of Wannier functions
Recursive Subspace Bisection
Localization of orbitals in inhomogeneous systems
Truncation error due to bisection
PBEO MD simulations of water
Summary
Taught by
Institute for Pure & Applied Mathematics (IPAM)