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二次被积函数双杂化使自旋分量缩放。

Quadratic integrand double-hybrid made spin-component-scaled.

作者信息

Brémond Éric, Savarese Marika, Sancho-García Juan C, Pérez-Jiménez Ángel J, Adamo Carlo

机构信息

CompuNet, Istituto Italiano di Tecnologia, via Morego 30, I-16163 Genoa, Italy.

Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain.

出版信息

J Chem Phys. 2016 Mar 28;144(12):124104. doi: 10.1063/1.4944465.

Abstract

We propose two analytical expressions aiming to rationalize the spin-component-scaled (SCS) and spin-opposite-scaled (SOS) schemes for double-hybrid exchange-correlation density-functionals. Their performances are extensively tested within the framework of the nonempirical quadratic integrand double-hybrid (QIDH) model on energetic properties included into the very large GMTKN30 benchmark database, and on structural properties of semirigid medium-sized organic compounds. The SOS variant is revealed as a less computationally demanding alternative to reach the accuracy of the original QIDH model without losing any theoretical background.

摘要

我们提出了两个解析表达式,旨在使双杂化交换相关密度泛函的自旋分量缩放(SCS)和自旋相反缩放(SOS)方案合理化。在非经验二次被积函数双杂化(QIDH)模型框架内,对包含在非常大的GMTKN30基准数据库中的能量性质以及半刚性中型有机化合物的结构性质,广泛测试了它们的性能。结果表明,SOS变体是一种计算要求较低的替代方案,在不损失任何理论背景的情况下可达到原始QIDH模型的精度。

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