Time-dependent tight binding

被引：77

作者：

Todorov, TN ^{[1
]}

机构：

[1] Queens Univ Belfast, Sch Math & Phys, Belfast BT7 1NN, Antrim, North Ireland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2001年 / 13卷 / 45期

关键词：

D O I：

10.1088/0953-8984/13/45/302

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Starting from a Lagrangian mean-field theory, a set of time-dependent tight-binding equations is derived to describe dynamically and self-consistently an interacting system of quantum electrons and classical nuclei. These equations conserve norm, total energy and total momentum. A comparison with other tight-binding models is made. A previous tight-binding result for forces on atoms in the presence of electrical current flow is generalized to the time-dependent domain and is taken beyond the limit of local charge neutrality.

引用

页码：10125 / 10148

页数：24

共 28 条

[1] ELECTRON-ION DYNAMICS - A TECHNIQUE FOR SIMULATING BOTH ELECTRONIC-TRANSITIONS AND IONIC MOTION IN MOLECULES AND MATERIALS [J].

ALLEN, RE .

PHYSICAL REVIEW B, 1994, 50 (24) :18629-18632

[2]

BERNSTEIN RB, 1979, ATOM MOL COLLISION T

[3] Nonlinear electron dynamics in metal clusters [J].

Calvayrac, F ;

Reinhard, PG ;

Suraud, E ;

Ullrich, CA .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2000, 337 (06) :493-578

[4]

Colombo L., 1998, MAT RES SOC P, V491, P221

[5] SEMICLASSICAL THEORY OF INELASTIC COLLISIONS .1. CLASSICAL PICTURE AND SEMICLASSICAL FORMULATION [J].

DELOS, JB ;

THORSON, WR ;

KNUDSON, SK .

PHYSICAL REVIEW A, 1972, 6 (02) :709-&

[6] Hellmann-Feynman theorem and the definition of forces in quantum time-dependent and transport problems [J].

Di Ventra, M ;

Pantelides, ST .

PHYSICAL REVIEW B, 2000, 61 (23) :16207-16212

[7] Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties [J].

Elstner, M ;

Porezag, D ;

Jungnickel, G ;

Elsner, J ;

Haugk, M ;

Frauenheim, T ;

Suhai, S ;

Seifert, G .

PHYSICAL REVIEW B, 1998, 58 (11) :7260-7268

[8] Crystal structures of zirconia from first principles and self-consistent tight binding [J].

Finnis, MW ;

Paxton, AT ;

Methfessel, M ;

van Schilfgaarde, M .

PHYSICAL REVIEW LETTERS, 1998, 81 (23) :5149-5152

[9]

Goldstein H., 1980, CLASSICAL MECH

[10]

Goldstein H, 1980, CLASSICAL MECH

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