Ab initio molecular dynamics: Concepts, recent developments, and future trends

Radu Iftimie; Peter Minary; Mark E. Tuckerman

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Ab initio molecular dynamics: Concepts, recent developments, and future trends

机译：从头算分子动力学：概念，最新发展和未来趋势

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The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed "on the fly" from electronic structure calculations, has had a profound influence in modern theoretical research. Ab initio molecular dynamics allows chemical processes in condensed phases to be studied in an accurate and unbiased manner, leading to new paradigms in the elucidation of microscopic mechanisms, rationalization of experimental data, and testable predictions of new phenomena. The purpose of this work is to give a brief introduction to the technique and to review several important recent developments in the field. Several illustrative examples showing the power of the technique have been chosen. Perspectives on future directions in the field also will be given.

机译：从头算分子动力学的方法学，其中使用通过电子结构计算“动态”计算的力产生有限温度动力学轨迹的方法，在现代理论研究中产生了深远的影响。从头算分子动力学使人们可以准确无偏地研究凝结相中的化学过程，从而在阐明微观机理，合理化实验数据以及对新现象进行可预测的预测方面带来了新的范例。这项工作的目的是简要介绍该技术，并回顾该领域的一些重要最新进展。选择了几个说明该技术力量的示例性例子。也将给出对该领域未来方向的展望。

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《Proceedings of the National Academy of Sciences of the United States of America》 |2005年第19期|p.6654-6659|共6页
作者
Radu Iftimie; Peter Minary; Mark E. Tuckerman;
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作者单位

Departement de Chimie, Universite de Montreal, Montreal, QC, Canada H3C 3J7;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种 eng
中图分类自然科学总论;
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机译：从头算分子动力学以及结合的从头算和经典分子动力学模拟，Zn〜（2+）离子水化壳的结构和动力学
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机译：AB Initio分子动力学的基本概念和趋势
5. Conceptual design of a miniature DMFC system and ab-initio molecular dynamics study of reactant adsorption on cathode platinum catalyst. [D] . Tang, Xudong. 2005

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6. Chemical Theory and Computation Special Feature: Ab initio molecular dynamics: Concepts recent developments and future trends [O] . Radu Iftimie, Peter Minary, Mark E. Tuckerman 2005

机译：化学理论与计算专题：从头算分子动力学：概念最新发展和未来趋势
7. Ab initio molecular dynamics: Concepts, recent developments, and future trends [O] . Iftimie, Radu, Minary, Peter, Tuckerman, Mark E. 2005

机译：从头算分子动力学：概念，最新发展和未来趋势

Ab initio molecular dynamics: Concepts, recent developments, and future trends

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