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Updated: Jan 10, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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量子化学 - 从第一步到线性缩放电子结构方法

Daniel Graf1, Viktoria Drontschenko1, Alexandra Stan-Bernhardt1

  • 1Theoretical Chemistry, Department of Chemistry, Ludwig-Maximilians-Universität München (LMU Munich), D-81377 München, Germany.

Pure and applied chemistry. Chimie pure et appliquee
|November 27, 2025
PubMed
概括

本研究回顾了量子化学的历史,重点是对施罗丁格方程的近似和方法,以克服更大的系统的计算缩放挑战. 它还探讨了反应网络探索的未来方向.

关键词:
密度函数理论密度函数理论电子结构理论 电子结构理论量子化学是一种量子化学.量子科学和技术 量子科学和技术反应网络的探索反应网络的探索波函数理论 波函数理论

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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