A mesh-free convex approximation scheme for Kohn-Sham density functional theory

Suryanarayana P.; Bhattacharya K.; Ortiz M.

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A mesh-free convex approximation scheme for Kohn-Sham density functional theory

机译：Kohn-Sham密度泛函理论的无网格凸逼近方案

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Density functional theory developed by Hohenberg, Kohn and Sham is a widely accepted, reliable ab initio method. We present a non-periodic, real space, mesh-free convex approximation scheme for Kohn-Sham density functional theory. We rewrite the original variational problem as a saddle point problem and discretize it using basis functions which form the Pareto optimum between competing objectives of maximizing entropy and minimizing the total width of the approximation scheme. We show the utility of the approximation scheme in performing both all-electron and pseudopotential calculations, the results of which are in good agreement with literature.

机译：Hohenberg，Kohn和Sham提出的密度泛函理论是一种广为接受的可靠的从头算方法。我们为Kohn-Sham密度泛函理论提出了一种非周期，实空间，无网格的凸逼近方案。我们将原始的变分问题重写为鞍点问题，并使用基函数离散化该问题，该函数在最大化熵和最小化近似方案总宽度的竞争目标之间形成帕累托最优。我们展示了近似方案在执行全电子和伪电位计算中的效用，其结果与文献非常吻合。

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《Journal of Computational Physics》 |2011年第13期|共13页
作者
Suryanarayana P.; Bhattacharya K.; Ortiz M.;
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正文语种 eng
中图分类数学物理方法;
关键词
Convex approximation scheme; Density functional theory; Kohn-Sham; Maximum-entropy; Mesh-free methods;

机译：凸近似方案;密度泛函理论;Kohn-Sham;最大熵;无网格法;

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1. A mesh-free convex approximation scheme for Kohn-Sham density functional theory [J] . Suryanarayana P., Bhattacharya K., Ortiz M. Journal of Computational Physics . 2011,第13期

机译：Kohn-Sham密度泛函理论的无网格凸逼近方案
2. A Variational Framework for Spectral Approximations of Kohn-Sham Density Functional Theory [J] . Wang Xin-Cindy, Blesgen Thomas, Bhattacharya Kaushik, Archive for Rational Mechanics and Analysis . 2016,第2期

机译：Kohn-Sham密度泛函理论的谱逼近变分框架
3. Koopmans-like Approximation in the Kohn-Sham Method and the Impact of the Frozen Core Approximation on the Computation of the Reactivity Parameters of the Density Functional Theory [J] . Rubicelia Vargas, Jorge Garza, Andres Cedillo The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第39期

机译：Kohn-Sham方法中的Koopmans型近似以及冻结核近似对密度泛函理论反应性参数计算的影响
4. KOHN-SHAM CALCULATIONS COMBINED WITH AN AVERAGEPAIR-DENSITY FUNCTIONAL THEORY [C] . P. GORI-GIORGI, A. SAVIN International Workshop on Condensed Matter Theories . 2007

机译：Kohn-Sham计算结合平均Pairs密度功能理论
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. Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of NN-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2 [O] . Lili Yang, Xin Chen, Zexing Qu, 2018

机译：仿生非血红素氧化剂FeIV（O）（N4Py）（ClO4）2介导的NN-二甲基苯胺N-去烷基化机理的多态和Kohn-Sham组合密度泛函理论研究
7. Generalization of internal density-functional theory and Kohn-Sham scheme to multicomponent self-bound systems, and link with traditional density-functional theory [O] . Messud, J. 2011

机译：将内部密度泛函理论和Kohn-Sham方案推广到多分量自约束系统，并与传统的密度泛函理论联系起来

A mesh-free convex approximation scheme for Kohn-Sham density functional theory

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