首页> 外文OA文献 >Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

【2h】

Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

机译：轨道相关的二阶缩放 - 反向 - 自旋相关功能优化的有效势方法

代理获取

本网站仅为用户提供外文OA文献查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，如果获取不到我们将提供退款服务。请知悉。

页面导航

摘要
著录项
相似文献
相关主题

摘要

The performance of correlated optimized effective potential (OEP) functionalsbased on the spin-resolved second-order correlation energy is analyzed. Therelative importance of singly- and doubly- excited contributions as well as theeffect of scaling the same- and opposite- spin components is investigated indetail comparing OEP results with Kohn-Sham (KS) quantities determined via aninversion procedure using accurate ab initio electronic densities. Specialattention is dedicated in particular to the recently proposedscaled-opposite-spin OEP functional [I. Grabowski, E. Fabiano and F. DellaSala, Phys. Rev. B, 87, 075103, (2013)] which is the most advantageous from acomputational point of view. We find that for high accuracy a careful, systemdependent, selection of the scaling coefficient is required. We analyze severalsize-extensive approaches for this selection. Finally, we find that a compositeapproach, named OEP2-SOSh, based on a post-SCF rescaling of the correlationenergy can yield high accuracy for many properties, being comparable with themost accurate OEP procedures previously reported in the literature but atsubstantially reduced computational effort.

机译：分析了基于自旋分辨的二阶相关能量的相关优化有效电位（OEP）功能的性能。详细研究了单激发和双激发贡献的相对重要性以及缩放相同和相反自旋分量的效果，将OEP结果与通过反演程序使用准确的从头算电子密度确定的Kohn-Sham（KS）量进行了比较。特别要特别注意最近提出的比例相反旋转OEP功能[I. Grabowski，E。Fabiano和F. DellaSala，物理。 Rev. B，87，075103，（2013）]，从计算的角度来看，这是最有利的。我们发现，要获得高精度，需要仔细选择与系统相关的缩放系数。我们分析了这种选择的几种规模广泛的方法。最后，我们发现一种基于OCF2-SOSh的复合方法，该方法基于SCF后对相关能量的重新缩放，可以对许多属性产生高精度，可以与先前文献中报道的最准确的OEP程序相提并论，但却大大减少了计算量。

著录项

作者
Grabowski, I.; Fabiano, E.; Teale, A.; Śmiga, S.; Buksztel, A.; Della Sala, F.;
展开▼
作者单位

展开▼
年度 2014
总页数
原文格式 PDF
正文语种 {"code":"en","name":"English","id":9}
中图分类

相似文献

外文文献
中文文献
专利

1. Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods [J] . Smiga Szymon, Della Sala Fabio, Buksztel Adam, Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2016,第21a22期

机译：从比例相反自旋二阶优化有效电势方法获得准确的Kohn-Sham电离势
2. Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory [J] . Rohr D, Gritsenko O, Baerends EJ Chemical Physics Letters . 2006,第1a3期

机译：基于二阶摄动理论的具有轨道依赖的交换相关函数的最优有效势方法的变分崩溃
3. Hierarchy of model Kohn-Sham potentials for orbital-dependent functionals: A practical alternative to the optimized effective potential method [J] . Sviataslau V. Kohut, Ilya G. Ryabinkin, Viktor N. Staroverov The Journal of Chemical Physics . 2014,第18aPta2期

机译：依赖于轨道的功能的模型Kohn-Sham势的层次结构：优化有效势方法的一种实用替代方法
4. Potential and Orbital Functionals: Analytic Energy Gradients for OEP and Self-Interaction-Free Exchange-Correlation Energy Functional for Thermochemistry and Kinetics [C] . Weitao Yang Advances in Computational Methods in Sciences and Engineering 2005 vol.4B; Lecture Series on Computer and Computational Sciences; vol.4B . 2005

机译：势能和轨道功能：OEP的解析能梯度和热化学和动力学的无自相互作用交换相关能量能
5. APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORY USING AN OPTIMIZED COMPOSITE EFFECTIVE POTENTIAL AND SIMPLE GRADIENT EXPANSIONS OF THE KINETIC AND EXCHANGE ENERGY DENSITY FUNCTIONALS. [D] . MOBAREK, OWAISH HARBI M. 1984

机译：使用优化的复合有效势和动能及交换能密度函数的简单梯度展开来逼近密度泛函理论。
6. Assessment of the ‘6–31+G** + LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz Jr -1

机译：在6-31 + G ** + LaNL2DZ混合基础加上密度泛函理论方法及有效核势集的评估：对第一行过渡金属配合物的生成热势和电离势预测
7. Self-Consistent Range-Separated Density-Functional Theory with Second-Order Perturbative Correction via the Optimized-Effective-Potential Method [O] . Szymon Śmiga, Ireneusz Grabowski, Mateusz Witkowski, 2019

机译：通过优化有效潜在的方法，具有二阶扰动校正的自我一致的范围分离密度功能理论
8. Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint). [R] . Pachter, R., Nguyen, K. A., Day, P. N. 2014

机译：基于密度泛函理论的广义有效碎片势方法（postprint）。

Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

摘要

著录项

相似文献

相关主题

期刊订阅