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Updated: Sep 12, 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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电子结构的量子计算使用投影机增强波方法和平面波基集电子结构的量子计算

Aleksei V Ivanov1, Andrew Patterson1, Marius Bothe1,2

  • 1Riverlane Ltd, St Andrews House, 59 St Andrews Street, Cambridge CB2 3BZ, U.K.

Journal of chemical theory and computation
|August 4, 2025
PubMed
概括

我们开发了一种单元投影机增强波 (UPAW) 方法,用于精确的量子材料模拟. 这种方法减少了量子资源,使得钻石缺陷等复杂系统的精确能量计算成为可能.

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Generation and Coherent Control of Pulsed Quantum Frequency Combs06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

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