Calculation of Elongated Carbon Structures with Density Functional Theory and Fast Poisson Solver

被引：0

作者：

Zuzovski, M. ^{[1
]}

Boag, A. ^{[1
]}

Slepyan, G. ^{[1
]}

Poullet, P. ^{[2
]}

Natan, A. ^{[1
]}

机构：

[1] Tel Aviv Univ, Dept Phys Elect, IL-69978 Tel Aviv, Israel

[2] Univ Antilles, LAb Math Info & Applicat LAMIA, Pointe A Pitre 97157, Guadeloupe, France

来源：

PROCEEDINGS OF THE 2015 INTERNATIONAL CONFERENCE ON ELECTROMAGNETICS IN ADVANCED APPLICATIONS (ICEAA) | 2015年

关键词：

DIFFERENCE-PSEUDOPOTENTIAL METHOD; ELECTRONIC-STRUCTURE CALCULATIONS; ALGORITHM;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The solution of the Poisson equation is an essential stage in the calculation of quantum properties of materials as it appears both in the electrostatic Hartree term and in the Fock exchange operator. We discuss here an integral method for the calculation of Poisson potential and demonstrate its integration with a Density Functional Theory (DFT) code. We show some results on elongated carbon chains.

引用

页码：903 / 906

页数：4

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