Molecular dynamics without effective potentials via the Car-Parrinello approach
Molecular dynamics without effective potentials via the Car-Parrinello approach
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DOI：
10.1080/00268979000101451
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发表时间：
1990-08
影响因子：
1.7
通讯作者：
D. Remler;P. Madden
中科院分区：
文献类型：
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作者：
D. Remler;P. Madden
从分子物理学家的角度介绍了 Car-Parrinello 分子动力学方法。该方案可以通过找到适合瞬时核位置的绝热电子态，在“动态”确定的能量表面上模拟簇或体系统中的原子和分子运动。详细讨论了该方法的关键稳定性。详细考虑了计算可处理表达式的发展，使用（局部）密度泛函技术来描述电子能量表面。给出了这些技术的扩展说明，适合那些不熟悉它们的人。
An introduction to the Car-Parrinello molecular-dynamics method is given, written from the viewpoint of a molecular physicist. This scheme makes it possible to simulate atomic and molecular motion in cluster or bulk systems on an energy surface that is determined ‘on the fly’, by finding an adiabatic electronic state appropriate to the instantaneous nuclear positions. The crucial stability of the method is discussed at length. The development of computationally tractable expressions is considered in detail, using (local) density-functional techniques to describe the electronic energy surface. An extended account of these techniques is given, suitable for those unfamiliar with them.