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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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Published on: April 12, 2019

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在原子和二原子上的半局部动能密度函数

Tingwei Wang1, Kai Luo1, Ruifeng Lu1

  • 1Department of Applied Physics, School of Physics, Nanjing University of Science and Technology, Nanjing 210094, China.

Journal of chemical theory and computation
|June 11, 2024
PubMed
概括

准确的半局部动能密度函数 (KEDFs) 对无轨道密度函数理论至关重要. 佩尔杜-康斯坦丁 (PC) 函数表现出卓越的性能,通过拉普拉斯依赖的减少密度梯度增强,以改善分子预测.

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