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Journal Articles Computational and Theoretical Chemistry Year : 2017

Effective valence-bond theory for strongly correlated systems

Abstract

The present paper describes how to extract accurate effective Valence-Bond models for strongly correlated compounds. It details how, in difficult cases, it is possible to choose the model space supporting the effective Hamiltonian using a joint diagonalization of the target states density matrices. The information is reduced from the target MRCI states to the effective model using the effective Hamiltonians concepts. The problems of non-orthogonality and accuracy are discussed. The methodology is briefly illustrated by a couple of examples of applications.
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Dates and versions

hal-01580452 , version 1 (01-09-2017)

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Marie-Bernadette Lepetit, Alain Gellé. Effective valence-bond theory for strongly correlated systems. Computational and Theoretical Chemistry, 2017, Understanding Chemistry and Biochemistry Using Computational Valence Bond Theory, 1116, pp.59-63. ⟨10.1016/j.comptc.2017.01.006⟩. ⟨hal-01580452⟩
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