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Bravais Lattice
Bravais Lattice
Crystal systems
cubic, tetragonal, and orthorhombic
Monoclinic
Triclinic
Hexagonal
Trigonal (Rhombohedral)
Bravais Lattices
simple(for all crystal systems)
body centered ( for cubic, tetragonal and orthorhombic)
face centered ( for cubic and orthorhombic)
base centered ( for orthorhombic)
rhombohedral
Transformation between Hexagonal and Rhombohedral
Coordinate Systems
Fourier Transformation
Fourier Transformation for whole volume
Fourier Transformation within unit cell
relation
Linear combination of shifted functions
Bloch Functions
Bloch Function
charge density
Madelung Energy
Madelung Energy
How to choose cutoff distances
How to choose Ewald parameter
Special Functions
Legendre Polynomials
Definition
Associated Legendre Polynomials
Definition
球面調和関数
定義
実数値の調和関数
Clebsch-Gordon 係数
Gaunt 係数
関係式
mixing
Broyden mixing
Anderson mixing
Pseudo Potential
Gaussian Charge Distribution
BHS local potential
local part
KB分離形
Plane Wave Method
Total Energy
Kinetic Energy
Static Coulomb Energy(electon-electron, electron-ion, ion-ion)
Exchange Correlation Energy
Non Local part
All
Stress
2体ポテンシャル
マーデルングエネルギー
Energy Bandの接続を調べる
Slater-Koster Parameter
行列要素
前節の式の導出
Murnaghan
About this document ...
ARAI Masao 2003-03-28
