A dual length scale method for plane-wave-based, simulation studies of chemical systems modeled using mixed ab initio/empirical force field descriptions
A dual length scale method for plane-wave-based, simulation studies of chemical systems modeled using mixed ab initio/empirical force field descriptions
复制标题
基于平面波的双长度尺度方法，使用混合从头算/经验力场描述建模的化学系统模拟研究
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
G. Martyna
中科院分区：
文献类型：
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作者：
D. A. Yarne;M. Tuckerman;G. Martyna
混合从头算/经验力场模拟研究，计算中的一部分系统被视为使用完全从头算描述和另一部分被视为使用经验描述，正变得越来越受欢迎。在这里，常用的，平面波为基础的广义梯度近似密度泛函理论的能力被扩展到模型系统中的电子被假定为本地化在一个单一的小区域的空间，也就是说，本身，嵌入在一个大的化学惰性浴。这是通过引入两个长度尺度来实现的，使得由电子局域化的区域产生的快速变化的短程电子-电子和电子-原子相互作用可以使用适当大的平面波基来处理，而电子与整个系统或浴的相应的缓慢变化的长程相互作用可以使用小基来处理。简要地说，一种新的红衣主教B样条为基础的形式主义是emplo…
Mixed ab initio/empirical force-field simulation studies, calculations in which one part of the system is treated using a fully ab initio description and another part is treated using an empirical description, are becoming increasingly popular. Here, the ability of the commonly used, plane wave-based generalized gradient approximation to density functional theory is extended to model systems in which the electrons are assumed to be localized in a single small region of space, that is, itself, embedded within a large chemically inert bath. This is accomplished by introducing two length scales, so that the rapidly varying, short range, electron–electron and electron–atom interactions, arising from the region where the electrons are localized, can be treated using an appropriately large plane wave basis, while the corresponding, slowly varying, long range interactions of the electrons with the full system or bath, can be treated using a small basis. Briefly, a novel Cardinal B-spline based formalism is emplo...