Literature DB >> 22373600

Wavefunction-based electron correlation methods for solids.

Carsten Müller1, Beate Paulus.   

Abstract

In this article we provide an overview of the most common ways of treating electron correlation effects in 3D-periodic systems with some emphasize on wavefunction-based correlation methods such as the method of increments and the local MP2 method implemented in the Cryscor program. We discuss strengths and weaknesses of the different approaches and give examples for their application. Additionally, for the method of increments we discuss recent developments for its application to open shell systems and problems related to the treatment of graphene sheets.

Entities:  

Year:  2012        PMID: 22373600     DOI: 10.1039/c2cp24020c

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  2 in total

1.  Towards an exact description of electronic wavefunctions in real solids.

Authors:  George H Booth; Andreas Grüneis; Georg Kresse; Ali Alavi
Journal:  Nature       Date:  2012-12-19       Impact factor: 49.962

2.  Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface.

Authors:  Abhishek Mitra; Matthew R Hermes; Minsik Cho; Valay Agarawal; Laura Gagliardi
Journal:  J Phys Chem Lett       Date:  2022-08-08       Impact factor: 6.888

  2 in total

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