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

被引：669

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 58 条

[41] THEORY OF ADSORPTION AND DESORPTION OF H-2/SI(001) [J].

PEHLKE, E ;

SCHEFFLER, M .

PHYSICAL REVIEW LETTERS, 1995, 74 (06) :952-955

[42] DENSITY-FUNCTIONAL APPROXIMATION FOR THE CORRELATION-ENERGY OF THE INHOMOGENEOUS ELECTRON-GAS [J].

PERDEW, JP .

PHYSICAL REVIEW B, 1986, 33 (12) :8822-8824

[43] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].

PERDEW, JP ;

CHEVARY, JA ;

VOSKO, SH ;

JACKSON, KA ;

PEDERSON, MR ;

SINGH, DJ ;

FIOLHAIS, C .

PHYSICAL REVIEW B, 1992, 46 (11) :6671-6687

[44] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].

PERDEW, JP ;

ZUNGER, A .

PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079

[45] ABINITIO MULTICENTER TIGHT-BINDING MODEL FOR MOLECULAR-DYNAMICS SIMULATIONS AND OTHER APPLICATIONS IN COVALENT SYSTEMS [J].

SANKEY, OF ;

NIKLEWSKI, DJ .

PHYSICAL REVIEW B, 1989, 40 (06) :3979-3995

[46] ACCELERATING THE CONVERGENCE OF SELF-CONSISTENT LINEARIZED AUGMENTED-PLANE-WAVE CALCULATIONS [J].

SINGH, D ;

KRAKAUER, H ;

WANG, CS .

PHYSICAL REVIEW B, 1986, 34 (12) :8391-8393

[47] Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO+1/2O(2)->CO2 [J].

Stampfl, C ;

Scheffler, M .

PHYSICAL REVIEW LETTERS, 1997, 78 (08) :1500-1503

[48]

Stoer J., 1978, Einfuhrung in die Numerische Mathematik, V2

[49] Ab initio calculations of energies and self-diffusion on flat and stepped surfaces of Al and their implications on crystal growth [J].

Stumpf, R ;

Scheffler, M .

PHYSICAL REVIEW B, 1996, 53 (08) :4958-4973

[50] SIMULTANEOUS CALCULATION OF THE EQUILIBRIUM ATOMIC-STRUCTURE AND ITS ELECTRONIC GROUND-STATE USING DENSITY-FUNCTIONAL THEORY [J].

STUMPF, R ;

SCHEFFLER, M .

COMPUTER PHYSICS COMMUNICATIONS, 1994, 79 (03) :447-465

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