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Updated: Jul 25, 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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强相关密度函数简化了强相关密度函数

Artur Wodyński1, Alexei V Arbuznikov1, Martin Kaupp1

  • 1Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany.

The Journal of chemical physics
|June 30, 2023
PubMed
概括

研究人员开发了局部混合函数的简化强相关性 (sc) 校正. 新的方法,如scLH23t-mBR和scLH23t-tPBE,通过比较交换能量密度来提高准确性,减少计算错误.

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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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The total amount of current flowing through one unit value of a cross-sectional area is referred to as current density. If the current flow is uniform, the amount of current flowing through a conductor is the same at all points along the conductor, even if the conductor area varies. The current density consists of the local magnitude and direction of the charge flow, which varies from point to point. Current density is measured in amperes per meter square, and direction is defined as the net...
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