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Updated: Jan 9, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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DLPNO-MP2用于周期系统. 我. 我. 我. 我. 我. 我. 我. 定期的边界条件 定期的边界条件

Arman Nejad1, Andrew Zhu1, Kesha Sorathia1

  • 1University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

The Journal of chemical physics
|December 2, 2025
PubMed
概括

我们介绍了一种新方法,用于计算周期系中的电子相关性,使用基于域的局部对自然轨道的Møller-Plesset二次扰动理论 (DLPNO-MP2) 与Born-von Kármán边界条件. 这种方法为扩展材料提供了准确和高效的计算.

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