Molecular dynamics with quantum forces: Vibrational spectra of localized systems.
Molecular dynamics with quantum forces: Vibrational spectra of localized systems.
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量子力的分子动力学：局域系统的振动谱。
DOI：
10.1103/physrevb.53.12071
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
Saad
中科院分区：
文献类型：
--
作者：
Chelikowsky;Jing;Wu;Saad
本文采用实空间方法对局域系统进行了具有量子力的分子动力学模拟。我们举例说明了小分子和簇的振动模式的计算。与其他使用自适应网格的实时空间方法不同，该过程不需要对力进行任何Pulay校正，也不会在分子动力学模拟的每个时间步之后重新定义网格的复杂性。该方法是将高阶有限差分方法与从头算伪势相结合的方法。我们还介绍了一种基于预条件Krylov技术的迭代对角化方案。与平面波-超级单体方法相比，该方法效率更高，实现更简单。以CO 2分子和硅簇Si 4为例。©1996美国物理学会。
We present molecular-dynamics simulations with quantum forces for localized systems using a real-space method. We illustrate calculations for the vibrational modes of small molecules and clusters. Unlike other real-space methods using adaptive grids, this procedure does not require any Pulay corrections for the forces, nor does it suffer from the complication of redefining a grid after each time step of the molecular-dynamics simulation. Our method is based on combining higher order finite difference methods with ab initio pseudopotentials. We also introduce an iterative diagonalization scheme based on preconditioned Krylov techniques. Compared to plane-wave–supercell methods, this method is more efficient and simpler to implement. Examples are presented for the CO 2 molecule and a silicon cluster, Si 4.© 1996 The American Physical Society.