APPROXIMATE DYNAMIC ANNEALING FOR ELECTRONIC GROUND-STATE ENERGIES

被引：5

作者：

JIN, JM ^{[1
]}

LEWIS, LJ ^{[1
]}

机构：

[1] UNIV MONTREAL, RECH PHYS & TECHNOL COUCHES MINCES GRP, MONTREAL H3C 3J7, QUEBEC, CANADA

来源：

SOLID STATE COMMUNICATIONS | 1992年 / 83卷 / 08期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/0038-1098(92)90653-Q

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present an approximate scheme for the dynamical annealing of electrons in Car-Parrinello-type calculations. Our approach is based on the use of the total electron density (rather than the wave functions) as the fictitious variable that drives the annealing. The Thomas-Fermi approximation is employed to describe the kinetic energy of the electrons. Our calculation of the ground-state configuration of either c-Si or H/Si(100)1 x 1 is found to be in excellent agreement with both experiment and detailed Car-Parrinello simulations. The method can be used as an "economical" first-order solution to numerous structure-optimization problems.

引用

页码：567 / 570

页数：4

共 16 条

[1] SELF-CONSISTENT QUANTUM-THEORY OF CHEMISORPTION - H ON SI(111) [J].

APPELBAUM, JA ;

HAMANN, DR .

PHYSICAL REVIEW LETTERS, 1975, 34 (13) :806-809

[2] SELF-CONSISTENT PSEUDOPOTENTIAL FOR SI [J].

APPELBAUM, JA ;

HAMANN, DR .

PHYSICAL REVIEW B, 1973, 8 (04) :1777-1780

[3] ELECTRON-DIFFRACTION STUDIES OF HYDRIDES SI2H6 AND P2H4 [J].

BEAGLEY, B ;

FREEMAN, JM ;

CONRAD, AR ;

NORTON, BG ;

HOLYWELL, GC ;

MONAGHAN, JJ .

JOURNAL OF MOLECULAR STRUCTURE, 1972, 11 (03) :371-&

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

CAR, R ;

PARRINELLO, M .

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

[5] PLASMA SIMULATIONS USING THE CAR-PARRINELLO METHOD [J].

CLEROUIN, J ;

ZERAH, G ;

BENISTI, D ;

HANSEN, JP .

EUROPHYSICS LETTERS, 1990, 13 (08) :685-690

[6] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

[7] SIMULATION OF SILICON CLUSTERS AND SURFACES VIA TIGHT-BINDING MOLECULAR-DYNAMICS [J].

KHAN, FS ;

BROUGHTON, JQ .

PHYSICAL REVIEW B, 1989, 39 (06) :3688-3700

[8] OPTIMIZATION BY SIMULATED ANNEALING [J].

KIRKPATRICK, S ;

GELATT, CD ;

VECCHI, MP .

SCIENCE, 1983, 220 (4598) :671-680

[9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[10]

Lundqvist S., 1983, THEORY INHOMOGENEOUS

← 1 2 →