Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases
Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases
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DOI：
10.1002/jcc.21112
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发表时间：
2009-04-30
影响因子：
3
通讯作者：
Vittadini, Andrea
中科院分区：
文献类型：
--
作者：
Barone, Vincenzo;Casarin, Maurizio;Vittadini, Andrea
将色散力添加到传统密度泛函 (DFT-D) 中的半经验方法已实现为赝势平面波代码。对苯二聚体的测试计算再现了使用局部基组获得的结果，前提是后者针对基组叠加误差进行了校正。通过应用 DFT-D/平面波方法，聚乙烯和石墨的结构和能量学与实验基本一致。标准局部和半局部密度泛函无法很好地描述两种典型的固体。 (C) 2008 Wiley periodicals, Inc. J Comput Chem 30: 934-939, 2009
A semiempirical addition of dispersive forces to conventional density functionals (DFT-D) has been implemented into a pseudopotential plane-wave code. Test calculations on the benzene dimer reproduced the results obtained by using localized basis set, provided that the latter are corrected for the basis set superposition error. By applying the DFT-D/plane-wave approach a substantial agreement with experiments is found for the structure and energetics of polyethylene and graphite. two typical solids that are badly described by standard local and semilocal density functionals. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 934-939, 2009