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Updated: Jul 18, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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复杂的线性响应函数用于高性能计算环境中的多配置自相一致的场波函数

Mikael Scott1, Mickael G Delcey1,2

  • 1Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.

Journal of chemical theory and computation
|August 19, 2023
PubMed
概括

我们开发了有效的方法来计算复杂的线性响应函数,使用量子化学中的复杂极化传播器 (CPP) 方法. 这些进步加快了计算速度,并减少了大系统的内存使用,例如近100个原子的分子.

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