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Updated: Jun 24, 2025

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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传播 (片段) 皮佩克-梅齐-万尼尔函数在实时时间依赖密度函数理论中的实时密度函数

Lukas Schreder1, Sandra Luber1

  • 1University of Zürich, Winterthurerstrasse 190, 8057 Zürich, Switzerland.

The Journal of chemical physics
|June 4, 2024
PubMed
概括

这项研究在CP2K中实施了Pipek-Mezey Wannier函数 (PMWF) 方法,用于量子化学计算. 这种方法改善了分子轨道的定位,增强了局部电子结构分析,特别是对于周期系统.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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