[전자재료] vasp와 siesta

소개글

이것은 전자재료의 전자구조 계산을 위한
vasp와 siesta를 설명한 것입니다.

목차

1. Overview of Ab initio calculation method
1.1 Adiabatic approximation
1.2 Density functional theory (DFT)
1.3 Kohn-Sham Equation (KS)
1.4 Local density approximation (LDA)
1.5 Generalized gradient approximation (GGA)
1.6 Solution of the single particle KS equations
1.7 Self-consistency in DF calculations

2. VASP/SIESTA

3. Installation and Making Input files

4. Application examples

본문내용

VASP is a total energy program based on density functional theory.
• It uses a plane wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudo-potentials.
• The program performs self-consistent calculations for both Local Density Approximation (LDA) and various Generalized Gradient Approximation (GGA) exchange-correlations potentials.
• The code may perform molecular dynamics / structural relaxation simultaneous with solving the Schrödinger equations within density functional theory.
• The program may be compiled for serial as well as parallel execution and the code has been ported to many hardware platforms.

참고 자료

http://cms.mpi.univie.ac.at/vasp/
http://www.uam.es/departamentos/ciencias/fismateriac/siesta/