Optimization methods as applied to parametric identification of interatomic potentials

被引：5

作者：

Abgaryan, K. K. ^{[1
]}

Posypkin, M. A. ^{[1
]}

机构：

[1] Russian Acad Sci, Dorodnicyn Comp Ctr, Moscow 119333, Russia

来源：

COMPUTATIONAL MATHEMATICS AND MATHEMATICAL PHYSICS | 2014年 / 54卷 / 12期

基金：

俄罗斯科学基金会;

关键词：

optimization methods; parametric identification; objective function; gradient methods; Tersoff potential; software package;

D O I：

10.1134/S0965542514120021

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

Various optimization methods are applied to parametric identification of interatomic potentials. The problem of choosing parameters of the Tersoff potential in the case of covalently bonded monocrystals is considered.

引用

页码：1929 / 1935

页数：7

共 12 条

[1]

Abgaryan K., 2013, 4 INT C OPT METH APP, P13

[2]

Abgaryan K., 2013, P 21 INT C INT IONS, V2, P99

[3]

Abgaryan K. K., 2012, P 9 INT C NON PROC N, P457

[4]

Abgaryan K. K., 2010, T I SISTEM ANAL RAN, V53, P6

[5]

Evtushenko Y.G, 1971, USSR COMP MATH MATH, V11, P38

[6] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

[7]

Jones H., 1957, Acta Crystallogr, V10, P390, DOI DOI 10.1107/S0365110X57001280

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

KOHN, W ;

SHAM, LJ .

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

[9]

Posypkin M. A., 2010, Programmnye Produkty i Sistemy, P23

[10]

Powell David., 2006, Elasticity,_Lattice_Dynamics_and_Parameterisation_ Techniques_ for_ the_Tersoff Potential_Applied_to_Elemental_and_Type_ III-V_ Semiconductors. PhD thesis

← 1 2 →