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Updated: May 20, 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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混合尺度方法用于精确的实时TDDFT模拟与数值原子轨道

Haotian Zhao1, Lixin He1,2,3

  • 1CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, People's Republic of China.

Journal of chemical theory and computation
|March 24, 2025
PubMed
概括

我们开发了一种用于实时时间依赖密度函数理论 (rt-TDDFT) 模拟的混合测量器. 该方法使用数值原子轨道 (NAO) 准确地捕获周期系统中的超快动态,解决了以前的计算错误.

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

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Hybridization of Atomic Orbitals I

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