Time-Dependent Density Functional Theory Calculation of Van der Waals Coefficient of Metal Clusters

被引：0

作者：

Banerjee, Arup ^{[1
]}

Harbola, Manoj K. ^{[2
]}

Chakrabarti, Aparna ^{[3
]}

Ghanty, Tapan K. ^{[4
]}

机构：

[1] Raja Ramanna Ctr Adv Technol, Laser Phys Applicat Div, Indore 452013, Madhya Pradesh, India

[2] Indian Inst Technol, Dept Phys, Kanpur 208016, Uttar Pradesh, India

[3] Raja Ramanna Ctr Adv Technol, Semicond Laser Sect, Indore 452013, India

[4] Bhabha Atom Res Ctr, Theoret Chem Sect, Chem Grp, Bombay 400085, Maharashtra, India

来源：

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 1: ADVANCES IN COMPUTATIONAL SCIENCE | 2009年 / 1108卷

关键词：

Time Dependent Density Functional Theory; van der Waals coefficients of metal clusters; HYDRODYNAMIC APPROACH; STATISTICAL AVERAGE; RESPONSE PROPERTIES; EXCHANGE-ENERGY; APPROXIMATION; ACCURATE; MODEL; ATOMS; POLARIZABILITIES; MOLECULES;

D O I：

暂无

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

We discuss two methods within the realm of time-dependent density functional theory to calculate frequency dependent polarizabilty of many-electron systems and use them to obtain van der Waals coefficient C-6 between two such systems. One method is based on time dependent Kohn-Sham formalism and the other one is hydrodynamic approach based in terms of particle- and current-density. We apply these methods to calculate C-6 of inert gas atoms and alkali metal clusters within the jellium model and at the ab initio level as well by taking discrete ionic positions into account. The accuracy of the jellium model results are assessed against more accurate ab initio data.

引用

页码：114 / +

页数：3

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