Computation of stationary points via a homotopy method

被引：8

作者：

Ackermann, S ^{[1
]}

Kliesch, W

机构：

[1] Univ Leipzig, Fak Math & Informat, D-04109 Leipzig, Germany

[2] Max Planck Inst Math Nat Wissensch, D-04103 Leipzig, Germany

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1998年 / 99卷 / 04期

关键词：

potential energy surface; stationary points; homotopy method; uphill path;

D O I：

10.1007/s002140050334

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A homotopy method is presented that locates both minimizers and saddle points of energy functions in an efficient manner. In contrast to other methods, it makes possible the exploration of large parts of potential energy surfaces. Along a homotopy path stationary points of odd and even order occur alternately. A path tracing procedure requiring only gradients and at most one evaluation of the Hessian matrix is given. Test results on a model potential and three MINDO/3 potentials are reported.

引用

页码：255 / 264

页数：10

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