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

✍ Scribed by Cesare Pisani; Lorenzo Maschio; Silvia Casassa; Migen Halo; Martin Schütz; Denis Usvyat

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 319 KB
• Volume: 29
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20975

✦ Synopsis

Abstract

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 efficiency 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 CO~2~ 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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008