Generating Reference Data and Controlling Accuracy in DFT and Hybrid DFT Simulations
Explore a comprehensive lecture on generating reference data and controlling accuracy in Density Functional Theory (DFT) and hybrid DFT simulations. Delve into all-electron approaches for validating pseudopotentials and evaluating basis set convergence. Examine methods for accelerating hybrid DFT simulations, including localization properties of orbitals and error control in truncating localized orbitals. Learn about first-principles molecular dynamics, solving Kohn-Sham equations, and the use of maximally localized Wannier functions. Discover techniques for reducing computational costs in hybrid DFT, such as recursive subspace bisection and truncation of Wannier functions. Gain insights into PBEO MD simulations of water and the broader context of improving DFT accuracy through Jacob's Ladder and the Escher view.