DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS WITH REAL-SPACE FINITE-DIFFERENCE

被引：54

作者：

HOSHI, T

ARAI, M

FUJIWARA, T

机构：

[1] Department of Applied Physics, University of Tokyo, Bunkyo-ku

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.52.R5459

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A real-space scheme based on density-functional molecular dynamics is presented. Two issues are addressed. One is the use of an exact finite-difference form of the kinetic-energy operator within a supercell geometry. The second is the introduction of a preconditioning operation in real space. Numerical tests with ultrasoft pseudopotentials show satisfactory accuracy and efficiency of the present real-space scheme.

引用

收藏

页码：R5459 / R5462

页数：4

相关论文

共 16 条

[1] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[2] FINITE-DIFFERENCE-PSEUDOPOTENTIAL METHOD - ELECTRONIC-STRUCTURE CALCULATIONS WITHOUT A BASIS [J].

CHELIKOWSKY, JR ;

TROULLIER, N ;

SAAD, Y .

PHYSICAL REVIEW LETTERS, 1994, 72 (08) :1240-1243

[3]

DREIZLER RM, 1990, DENSITY FUNCTIONAL M

[4] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[5]

HOHENBERG P, PHYS REV, V140, pA1133

[6] AB-INITIO MOLECULAR-DYNAMICS SIMULATIONS OF SI CLUSTERS USING THE HIGHER-ORDER FINITE-DIFFERENCE-PSEUDOPOTENTIAL METHOD [J].

JING, XD ;

TROULLIER, N ;

DEAN, D ;

BINGGELI, N ;

CHELIKOWSKY, JR ;

WU, K ;

SAAD, Y .

PHYSICAL REVIEW B, 1994, 50 (16) :12234-12237

[7] IMPLEMENTATION OF ULTRASOFT PSEUDOPOTENTIALS IN ABINITIO MOLECULAR-DYNAMICS [J].

LAASONEN, K ;

CAR, R ;

LEE, C ;

VANDERBILT, D .

PHYSICAL REVIEW B, 1991, 43 (08) :6796-6799

[8] CAR-PARRINELLO MOLECULAR-DYNAMICS WITH VANDERBILT ULTRASOFT PSEUDOPOTENTIALS [J].

LAASONEN, K ;

PASQUARELLO, A ;

CAR, R ;

LEE, C ;

VANDERBLIT, D .

PHYSICAL REVIEW B, 1993, 47 (16) :10142-10153

[9] ELECTRONIC-STRUCTURE CALCULATIONS AND MOLECULAR-DYNAMICS SIMULATIONS WITH LINEAR SYSTEM-SIZE SCALING [J].

MAURI, F ;

GALLI, G .

PHYSICAL REVIEW B, 1994, 50 (07) :4316-4326

[10] ORBITAL FORMULATION FOR ELECTRONIC-STRUCTURE CALCULATIONS WITH LINEAR SYSTEM-SIZE SCALING [J].

MAURI, F ;

GALLI, G ;

CAR, R .

PHYSICAL REVIEW B, 1993, 47 (15) :9973-9976