Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals

被引：68
作者：
Lee, Kyuho
Yu, Jaejun
Morikawa, Yoshitada
机构：
[1] Osaka Univ, ISIR, Ibaraki, Osaka 5670047, Japan
[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan
[3] Seoul Natl Univ, Sch Phys & Astron, Ctr Strongly Correlated Mat Res, Seoul 151747, South Korea
[4] AIST, RICS, Tsukuba, Ibaraki 3058568, Japan
来源：
PHYSICAL REVIEW B | 2007年 / 75卷 / 04期
关键词：
D O I：
10.1103/PhysRevB.75.045402
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Localized pseudoatomic orbitals (PAOs) are mainly optimized and tested for the strong chemical bonds within molecules and solids with their proven accuracy and efficiency, but are prone to significant basis set superposition error (BSSE) for weakly interacting systems. Here we test the accuracy of PAO basis in comparison with the BSSE-free plane-wave basis for the physisorption of pentacene molecule on Au (001) by calculating the binding energy, adsorption height, and energy level alignment. We show that both the large cutoff radius for localized PAOs and the counter-poise correction for BSSE are necessary to obtain well-converged physical properties. Thereby obtained results are as accurate as the plane-wave basis results. The comparison with experiment is given as well.
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页数：5
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