Conjugate gradient filtering of instantaneous normal modes, saddles on the energy landscape, and diffusion in liquids

被引：17

作者：

Chowdhary, J ^{[1
]}

Keyes, T ^{[1
]}

机构：

[1] Boston Univ, Dept Chem, Boston, MA 02215 USA

来源：

PHYSICAL REVIEW E | 2002年 / 65卷 / 02期

关键词：

D O I：

10.1103/PhysRevE.65.026125

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

Instantaneous normal modes (INM's) are calculated during a conjugate-gradient (CG) descent of the potential energy landscape, starting from an equilibrium configuration of a liquid or crystal. A small number (similar to4) of CG steps removes all the Im-omega modes in the crystal and leaves the liquid with diffusive Im-omega which accurately represent the self-diffusion constant D. Conjugate gradient filtering appears to be a promising method, applicable to any system, of obtaining diffusive modes and facilitating INM theory of D. The relation of the CG-step dependent INM quantities to the landscape and its saddles is discussed.

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页数：4

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