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

調(diào)戲

書目名稱Computer Simulation in Materials Science影響因子(影響力)




書目名稱Computer Simulation in Materials Science影響因子(影響力)學科排名




書目名稱Computer Simulation in Materials Science網(wǎng)絡(luò)公開度




書目名稱Computer Simulation in Materials Science網(wǎng)絡(luò)公開度學科排名




書目名稱Computer Simulation in Materials Science被引頻次




書目名稱Computer Simulation in Materials Science被引頻次學科排名




書目名稱Computer Simulation in Materials Science年度引用




書目名稱Computer Simulation in Materials Science年度引用學科排名




書目名稱Computer Simulation in Materials Science讀者反饋




書目名稱Computer Simulation in Materials Science讀者反饋學科排名

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