Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics

被引：670

作者：

Bockstedte, M ^{[1
]}

Kley, A ^{[1
]}

Neugebauer, J ^{[1
]}

Scheffler, M ^{[1
]}

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1997年 / 107卷 / 1-3期

关键词：

density-functional; local-density; generalized gradient; pseudopotentials; plane-wave basis; super cell; molecular dynamics; structure optimization; total-energy; potential-energy surfaces; chemical binding; diffusion; surface reactions; crystals; defects in crystals; surfaces; molecules;

D O I：

10.1016/S0010-4655(97)00117-3

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The package fhi96md is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals, The package employs first-principles pseudopotentials, and a plane-wave basis-set, For exchange and correlation both the local density and generalized gradient approximations are implemented, The code has a low storage demand and performs efficiently on low budget personal computers as well as high performance computers. (C) 1997 Elsevier Science B.V.

引用

页码：187 / 222

页数：36

共 50 条

[1] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
Fuchs, M
Scheffler, M
COMPUTER PHYSICS COMMUNICATIONS, 1999, 119 (01) : 67 - 98
[2] AB-INITIO DENSITY-FUNCTIONAL THEORY OF ELECTRONIC-STRUCTURE
PARR, RG
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 344 - PHYS
[3] Introduction to density-functional theory and ab-initio molecular dynamics
Car, R
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 2002, 21 (02): : 97 - 104
[4] Ab initio molecular dynamics with density functional theory
Tse, JS
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2002, 53 : 249 - 290
[5] Electronic structure and physical properties of ScN in pressure: density-functional theory calculations
管鹏飞
王崇愚
于涛
Chinese Physics B, 2008, 17 (08) : 3040 - 3053
[6] Electronic structure and physical properties of ScN in pressure: density-functional theory calculations
Guan Peng-Fei
Wang Chong-Yu
Yu Tao
CHINESE PHYSICS B, 2008, 17 (08) : 3040 - 3053
[7] Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations
Ctr. de Rech. en Calcul Appl., Bureau 400, 5160 Boulevard Décarie, Montréal, Que. H3X 2H9, Canada
不详
ACS Symp Ser, (159-169):
[8] Atomic structure and electronic properties of binary graphane: Ab initio calculations
Greshnyakov, V. A.
Belenkov, E. A.
INTERNATIONAL WORKSHOP ADVANCED TECHNOLOGIES IN MATERIAL SCIENCE, MECHANICAL AND AUTOMATION ENGINEERING - MIP: ENGINEERING - 2019, 2019, 537
[9] Ab initio calculations of elastic properties and electronic structure of calcium selenide
Marinelli, F
Masri, P
Lichanot, A
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2000, 61 (04) : 603 - 608
[10] DIRECT AB-INITIO DYNAMICS CALCULATIONS OF CHEMICAL-REACTION RATE USING DENSITY-FUNCTIONAL THEORY
TRUONG, TN
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 12 - PHYS

← 1 2 3 4 5 →