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Updated: Jun 11, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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libMBD:用于可扩展的量子多体分散计算的通用用途包

Jan Hermann1, Martin Stöhr2, Szabolcs Góger2

  • 1Department of Mathematics and Computer Science, FU Berlin, 14195 Berlin, Germany.

The Journal of chemical physics
|November 7, 2023
PubMed
概括

我们开发了libMBD,这是一个多功能库,用于在原子模型中准确计算范德瓦尔斯相互作用. 这种高效的工具现在被整合到主要的电子结构代码中,提高了其可访问性和应用性.

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