Molecular dynamics of complex systems: Non-Hamiltonian, constrained, quantum-classical

被引：0

作者：

Ciccotti, G ^{[1
]}

Kalibaeva, G ^{[1
]}

机构：

[1] Univ Roma La Sapienza, INFM, Rome, Italy

来源：

NOVEL METHODS IN SOFT MATTER SIMULATIONS | 2004年 / 640卷

关键词：

D O I：

暂无

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A theoretically sound and computationally tractable treatment for non-Hamiltonian molecular dynamics is needed for simulations of complex systems. Here, statistical mechanics of non-Hamiltonian systems is derived and it is applied to Nose-Hoover and related isostats. Then, the most rigorous family of algorithms for integration of equations of motion, Trotter-derived unitary integrators (e.g. SHAKE), are discussed in detail. In the last part we address the generalization of molecular dynamics to treat interacting systems composed of quantum and classical subsystems.

引用

页码：150 / 189

页数：40

共 33 条

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