Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases

被引：734

作者：

Barone, Vincenzo ^{[2
,3
]}

Casarin, Maurizio ^{[1
,4
]}

Forrer, Daniel ^{[1
]}

Pavone, Michele ^{[3
,4
]}

Sambi, Mauro ^{[1
,4
]}

Vittadini, Andrea ^{[1
,4
]}

机构：

[1] Univ Padua, Dipartimento Sci Chim, CR INSTM Village, I-35131 Padua, Italy

[2] CNR, Area Ric, Ist Proc Chim Fis, I-56124 Pisa, Italy

[3] Complesso Univ Monte St Angelo, CR INSTM Village, I-80126 Naples, Italy

[4] Complesso Univ Monte St Angelo, Univ Naples Federico II, Dipartimento Chim Paolo Corradini, I-80126 Naples, Italy

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2009年 / 30卷 / 06期

关键词：

DFT-D; graphite; polyethylene; dispersion; DENSITY-FUNCTIONAL THEORY; BENZENE DIMER; NONCOVALENT INTERACTIONS; NEUTRON-DIFFRACTION; DFT-D; ENERGY; CONSTANTS; ACCURACY; PRESSURE; RANGE;

D O I：

10.1002/jcc.21112

中图分类号：

O6 [化学];

学科分类号：

070301 [无机化学];

摘要：

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

引用

页码：934 / 939

页数：6

共 43 条

[1]

[Anonymous], 2017, J MOL STRUCT, DOI DOI 10.1016/J.MOLSTRUC.2017.03.014

[2]

LOW-TEMPERATURE CRYSTAL-STRUCTURE OF POLYETHYLENE - RESULTS FROM A NEUTRON-DIFFRACTION STUDY AND FROM POTENTIAL-ENERGY CALCULATIONS [J].