Periodic local MP2 method for the study of electronic correlation in crystals:: Theory and preliminary applications

被引：212

作者：

Pisani, Cesare ^{[1
,2
]}

Maschio, Lorenzo ^{[1
,2
]}

Casassa, Silvia ^{[1
,2
]}

Halo, Migen ^{[1
,2
]}

Schuetz, Martin ^{[3
]}

Usvyat, Denis ^{[3
]}

机构：

[1] Univ Turin, Dipartimento Chim, IFM, I-10125 Turin, Italy

[2] Univ Turin, Ctr Excellence NIS, I-10125 Turin, Italy

[3] Univ Regensburg, Inst Phys & Theoret Chem, D-93040 Regensburg, Germany

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2008年 / 29卷 / 13期

关键词：

electron correlation; crystalline solids; computational chemistry;

D O I：

10.1002/jcc.20975

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A computational technique for solving the MP2 equations for periodic systems using a local-correlation approach and implemented in the CRYSCOR code is presented. the Hartree-Fock solution provided by the CRYSTAL program is used as a reference. The motivations for the implementation of the new code are discussed, and the techniques adopted are briefly recalled. With respect to the original formulation (Pisani et al., J chem Phys 2005, 122, 094113) many new features have been introduced in CRYSCOR to improve its effiency and robustness. In particular, an adaptation of the density fitting scheme to translationally periodic systems is described, based on Fourier transformation techniques. Three examples of application are provided. concerning the CO2 crystal, proton transfer in ice XI, and the adsorption of methane on MgO (001). the results obtained with the periodic LMP2 method for these systems appear more reliable than the ones obtained using density functional theory. (C) 2008 Wiley Periodicals, Inc.

引用

页码：2113 / 2124

页数：12

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