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Updated: Jul 8, 2025

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

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在量子计算机上进行精确的奥本海默出生后分子模拟:一个具有核电子冷自然轨道的自适变异性自身溶解器

Anton Nykänen1, Aaron Miller1,2, Walter Talarico1,3

  • 1Algorithmiq Ltd., Kanavakatu 3C, Helsinki FI-00160, Finland.

Journal of chemical theory and computation
|December 11, 2023
PubMed
概括

核量子效应在化学中至关重要. 一种新的量子计算方法,NEO-FNO-ADAPT-VQE,大大降低了模拟这些效应的计算成本,使近期设备的研究更准确.

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