計算物理学

前半 The first part of the lecture will cover the following topics: (a) Density functional theory (b) Kohn-Sham (KS) method (c) Basis functions, self-consistent field, and Implementation of the KS method (d) Electronic excitation (g) Advanced topics 後半 (a) Introduction to ab initio simulation in VASP (b) Hands on: Atoms and molecules, bulk systems (c) Introduction to molecular dynamics (d) Hands on: molecular dynamics (e) Linear response, GW (f) Hands on: linear response, GW First half The first part of the lecture will cover the following topics: (a) Density functional theory (b) Kohn-Sham (KS) method (c) Basis functions, self-consistent field, and Implementation of the KS method (d) Electronic excitation (g) Advanced topics Latter half (a) Introduction to ab initio simulation in VASP (b) Hands on: Atoms and molecules, bulk systems (c) Introduction to molecular dynamics (d) Hands on: molecular dynamics (e) Linear response, GW (f) Hands on: linear response, GW

座学によるDFTの紹介に加え、第一原理電子状態計算プログラムを実行する。 In addition to lectures on DFT, students are requested run ab initio DFT codes.

レポート問題を解いて提出。 Based on the report submitted.

Electronic Structure: Basic Theory and Practical Methods, Richard M. Martin, Cambridge University Press Interacting Electrons, Richard M. Martin, Lucia Reining, and David Ceperley, Cambridge Univ. Press

The Vienna Ab initio Simulation Package (VASP): https://www.vasp.at/*****

PCが必要。自分で自由に使えるLaptopが望ましい(Win, Mac, Linux) /Personal computer required, which is hopefully the laptop