Introduction to ab-initio simulation in VASP | VASP Lecture

In this lecture, Martijn Marsman gives an introduction to density-functional theory (DFT) and the projector-augmented-wave (PAW) method. 0:00 Introduction of the speaker 0:00:54 Beginning of the presentation 0:05:19 DFT 0:09:40 Exchange-correlation energy 0:12:08 Bloch functions 0:18:58 Free molecules, surfaces, slabs 0:20:58 Total energy, kinetic energy, Hartree energy, Kohn-Sham equations 0:22:59 Representation of Kohn-Sham orbitals, plane-wave-basis set 0:26:34 Concept of real space and reciprocal space (Fast-Fourier transformation, cutoff energy) 0:36:16 PAW method 0:52:15 Quality of PAW potentials, transferability of pseudopotentials 0:55:27 Local basis set 1:00:00 Decomposition into pseudo, pseudo-on-site and all-electron-on-site contributions, examples: Kohn-Sham orbitals, kinetic energy 1:03:08 Local operators 1:04:37 Q&A 1:04:56 What is the difference between norm-conserving pseudopotentials and ultra-soft pseudopotentials? 1:07:28 How is the relationship between pseudo-basis and real-basis functions defined? 1:09:02 How large should the cell size be in a calculation considering defects, vacancies, etc.