DOI: 10.1002/jcc.20975. Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

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

10.1002/jcc.20975

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractA 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 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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

Bibliography

Pisani, C., Maschio, L., Casassa, S., Halo, M., SchÃ¼tz, M., & Usvyat, D. (2008). Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications. Journal of Computational Chemistry, 29(13), 2113â2124. Portico.

Authors 6

Cesare Pisani (first)
Lorenzo Maschio (additional)
Silvia Casassa (additional)
Migen Halo (additional)
Martin Schütz (additional)
Denis Usvyat (additional)

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Dates

Type	When
Created	17 years, 3 months ago (May 12, 2008, 9:17 a.m.)
Deposited	1 year, 11 months ago (Sept. 12, 2023, 3:40 a.m.)
Indexed	1 week, 4 days ago (Aug. 27, 2025, 12:10 p.m.)
Issued	17 years, 3 months ago (May 12, 2008)
Published	17 years, 3 months ago (May 12, 2008)
Published Online	17 years, 3 months ago (May 12, 2008)
Published Print	16 years, 11 months ago (Oct. 1, 2008)

Funders 0

None

BibTeX

@article{Pisani_2008, title={Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications}, volume={29}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.20975}, DOI={10.1002/jcc.20975}, number={13}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Pisani, Cesare and Maschio, Lorenzo and Casassa, Silvia and Halo, Migen and Schütz, Martin and Usvyat, Denis}, year={2008}, month=may, pages={2113–2124} }

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