Literature DB >> 29350961

Electron Correlation from the Adiabatic Connection for Multireference Wave Functions.

Katarzyna Pernal1.   

Abstract

An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M^{5} scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

Year:  2018        PMID: 29350961     DOI: 10.1103/PhysRevLett.120.013001

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  3 in total

1.  Dispersion Interactions in Exciton-Localized States. Theory and Applications to π-π* and n-π* Excited States.

Authors:  Mohammad Reza Jangrouei; Agnieszka Krzemińska; Michał Hapka; Ewa Pastorczak; Katarzyna Pernal
Journal:  J Chem Theory Comput       Date:  2022-05-19       Impact factor: 6.578

2.  Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet-Triplet Gaps of Biradicals.

Authors:  Daria Drwal; Pavel Beran; Michał Hapka; Marcin Modrzejewski; Adam Sokół; Libor Veis; Katarzyna Pernal
Journal:  J Phys Chem Lett       Date:  2022-05-17       Impact factor: 6.888

3.  Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis.

Authors:  Piotr H Kowalski; Agnieszka Krzemińska; Katarzyna Pernal; Ewa Pastorczak
Journal:  J Phys Chem A       Date:  2022-02-15       Impact factor: 2.781

  3 in total

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