Linear scaling nonorthogonal tight-binding molecular dynamics for nonperiodic systems

被引：12

作者：

Bernstein, N ^{[1
]}

机构：

[1] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

来源：

EUROPHYSICS LETTERS | 2001年 / 55卷 / 01期

关键词：

D O I：

10.1209/epl/i2001-00380-5

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

I present a method for efficiently calculating atomic forces from nonorthogonal tight-binding models. This method is applicable to systems that cannot be described by a periodic supercell. I use the method to determine the temperature-dependent structure of a silicon screw dislocation core. The core reconstruction changes with temperature; a broad, disordered core with many coordination defects appears at high temperatures.

引用

页码：52 / 58

页数：7

共 39 条

[1] Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture [J].

Abraham, FF ;

Broughton, JQ ;

Bernstein, N ;

Kaxiras, E .

EUROPHYSICS LETTERS, 1998, 44 (06) :783-787

[2] AB-INITIO THEORY OF DISLOCATION INTERACTIONS - FROM CLOSE-RANGE SPONTANEOUS ANNIHILATION TO THE LONG-RANGE CONTINUUM-LIMIT [J].

ARIAS, TA ;

JOANNOPOULOS, JD .

PHYSICAL REVIEW LETTERS, 1994, 73 (05) :680-683

[3] Nonorthogonal tight-binding Hamiltonians for defects and interfaces in silicon [J].

Bernstein, N ;

Kaxiras, E .

PHYSICAL REVIEW B, 1997, 56 (16) :10488-10496

[4] ATOMIC AND ELECTRONIC-STRUCTURES OF THE 90-DEGREES PARTIAL DISLOCATION IN SILICON [J].

BIGGER, JRK ;

MCINNES, DA ;

SUTTON, AP ;

PAYNE, MC ;

STICH, I ;

KINGSMITH, RD ;

BIRD, DM ;

CLARKE, LJ .

PHYSICAL REVIEW LETTERS, 1992, 69 (15) :2224-2227

[5]

Born M, 1927, ANN PHYS-BERLIN, V84, P0457

[6] Concurrent coupling of length scales: Methodology and application [J].

Broughton, JQ ;

Abraham, FF ;

Bernstein, N ;

Kaxiras, E .

PHYSICAL REVIEW B, 1999, 60 (04) :2391-2403

[7] EXPERIMENTAL-STUDY OF THE DOUBLE KINK FORMATION KINETICS AND KINK MOBILITY ON THE DISLOCATION LINE IN SI SINGLE-CRYSTALS [J].

FARBER, BY ;

IUNIN, YL ;

NIKITENKO, VI .

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 1986, 97 (02) :469-478

[8] BARRIERS FOR THE KINK MOTION ON DISLOCATIONS IN SI [J].

FARBER, BY ;

IUNIN, YL ;

NIKITENKO, VI ;

ORLOV, VI ;

ALEXANDER, H ;

GOTTSCHALK, H ;

SPECHT, P .

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 1993, 138 (02) :557-571

[9] Linear scaling electronic structure methods [J].

Goedecker, S .

REVIEWS OF MODERN PHYSICS, 1999, 71 (04) :1085-1123

[10] Decay properties of the finite-temperature density matrix in metals [J].

Goedecker, S .

PHYSICAL REVIEW B, 1998, 58 (07) :3501-3502

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