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Updated: Jun 29, 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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变量量子本身在一个可偏化的嵌入式框架内解决了自我一致的场方法

Erik Rosendahl Kjellgren1, Peter Reinholdt1, Aaron Fitzpatrick2

  • 1Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark.

The Journal of chemical physics
|March 27, 2024
PubMed
概括

我们介绍了极化嵌入-变量量子Eigensolver自相一致场 (PE-VQE-SCF) 算法,扩展了化学模拟的量子计算能力. 这种方法显示最小的计算开销和没有增加的噪声,使复杂化学反应的准确建模.

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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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