Titlebook: Computer Simulation in Materials Science; Interatomic Potentia Madeleine Meyer,Vassilis Pontikis Book 1991 Kluwer Academic Publishers 1991

调戏

书目名称Computer Simulation in Materials Science影响因子(影响力)




书目名称Computer Simulation in Materials Science影响因子(影响力)学科排名




书目名称Computer Simulation in Materials Science网络公开度




书目名称Computer Simulation in Materials Science网络公开度学科排名




书目名称Computer Simulation in Materials Science被引频次




书目名称Computer Simulation in Materials Science被引频次学科排名




书目名称Computer Simulation in Materials Science年度引用




书目名称Computer Simulation in Materials Science年度引用学科排名




书目名称Computer Simulation in Materials Science读者反馈




书目名称Computer Simulation in Materials Science读者反馈学科排名

peptic-ulcer

0168-132X s NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their applicati

思考

Dialectics as a Methodological Principlethe statistical ensembles are pointed out. We discuss in detail three typical methods ( extended system, constraint, and stochastic methods) developed to resolve the problem. The integration algorithms, the choice of an appropriate value for a mass parameter introduced in the extended system method, and the dynamical properties are also discussed.

cardiopulmonary

Obvious

Molecular Dynamics Simulations at Constant Temperature and Pressurethe statistical ensembles are pointed out. We discuss in detail three typical methods ( extended system, constraint, and stochastic methods) developed to resolve the problem. The integration algorithms, the choice of an appropriate value for a mass parameter introduced in the extended system method, and the dynamical properties are also discussed.

locus-ceruleus

Ab-Initio Molecular Dynamics: Principles and Practical Implementationronic system are derived from first principles, within the framework of density functional theory. We describe the foundations of the method and present in some detail the practical performance of an ab-initio molecular dynamics simulation.

locus-ceruleus

https://doi.org/10.1007/978-3-031-22591-8ires special techniques which force the system to sample the saddle point regions. In the context of polyatomic systems with or without geometrical constraints, the advantages of the MD technique working in cartesian coordinates over other techniques will be discussed.

成份

https://doi.org/10.1007/978-3-031-22591-8f these lectures we recall the statistical mechanical formation expressing the rate constants of rare events. We also discuss how to alter a standard molecular dynamics (MD) experiment to simulate frequently the rare events under study and to compute the rate constant (Bennett-Chandler approach).

regale

Abrupt