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Modern Correlation Theories for Extended, Periodic Systems

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Correlation and Localization

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 203))

Abstract

Recent progress on correlated methods for extended, periodic systems is briefly summarized. Special difficulties compared to finite systems such as convergence with infinite summations over lattices and integrations over reciprocal vectors are addressed. We also consider the comparative advantages of Bloch orbitals and Wannier orbitals. The applications of MBPT(2) to polymers for determining their equilibrium structures, vibrational frequences, XPS and UPS spectra, and band gaps are examined. It is shown that MBPT(2) corrections have significant contributions to all of the above quantities and make significant improvements to the HF results, especially for the XPS and UPS spectra.

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Authors and Affiliations

  1. Quantum Theory Project, Departments of Chemistry and Physics, University of Florida, Gainesville, FL, 32611, USA

    Jun-Qiang Sun & Rodney J. Bartlett

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  1. Jun-Qiang Sun
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Editors and Affiliations

  1. Department of Theoretical Chemistry, Eötvös University, Budapest, Pazmany Peter setany 1/A, H-1117, Budapest, Hungary

    Péter R. Surján

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Sun, JQ., Bartlett, R.J. (1999). Modern Correlation Theories for Extended, Periodic Systems. In: Surján, P.R., et al. Correlation and Localization. Topics in Current Chemistry, vol 203. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-48972-X_7

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