AB-INITIO SIMULATIONS IN MATERIALS SCIENCE - VASP

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Overview I Levels of computer-simulations in materials science Born-Oppenheimer approximation Decoupling ions and electrons Hellmann-Feynman theorem Ab-initio electronic structure methods Hartree-Fock (HF) and post-HF approaches Density-functional theory (DFT) Local density approximation J. HAFNER, AB-INITIO MATERIALS SIMULATIONS Page 2
Overview II DFT methods - an overview Density-only approaches Thomas-Fermi theory Parametrization of the density in terms of orbitals Kohn-Sham theory Choice of a basis-set Plane waves vs. local orbitals Pseudopotentials vs. all-electron methods Solving the Kohn-Sham equations Total-energy minimization: Car-Parrinello dynamics Iterative diagonalization J. HAFNER, AB-INITIO MATERIALS SIMULATIONS Page 3
Page 1: AB-INITIO SIMULATIONS IN MATERIALS
Page 5 and 6: ¦ ¦ ¡ ¨ ¡ © ¥ ¡ ¨ ¥ ¡
Page 7 and 8: ¦ ¨ Born-Oppenheimer
Page 9 and 10: ¦ ! ! ! ! ! ! ! ! ! q1 q1 1 """φ
Page 11 and 12: Post Hartree-Fock methods Express w
Page 13 and 14: ¦T Total-energy fu
Page 15 and 16: 2 ©Exc ( 43 r(
Page 17 and 18: Basis sets I Localized orbitals Wel
Page 19 and 20: Pseudopotentials I Slow convergence
Page 21 and 22: Pseudopotentials III Modern pseudop
Page 23 and 24: Pseudopotentials vs. all-electron m
Page 25 and 26: ¦ Solving the Kohn-Sham equations
Page 27 and 28: Ionic structure and dynamics I Stat

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