Introduction to ab-initio simulation in VASP | VASP Lecture
Автор: VASP
Загружено: 2021-12-09
Просмотров: 21311
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.
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