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  A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

Roemelt, M., Guo, S., & Chang, G.-K.-L. (2016). A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions. The Journal of Chemical Physics, 144(20), 204113/1-204113/12. doi:10.1063/1.4950757.

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 Creators:
Roemelt, Michael1, 2, 3, Author              
Guo, Sheng3, Author
Chang, G. K.-L.3, Author
Affiliations:
1Research Group Roemelt, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_3018043              
2Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, ou_persistent22              
3Frick Laboratory, Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA , ou_persistent22              

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 Abstract: A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC-NEVPT2 with DMRG wavefunctions, the computational scaling and storage requirements are reduced. This favorable scaling opens up the possibility of calculations with larger active spaces. A specially designed renormalization scheme ensures that both the electronic ground state and the perturber functions are well represented in the renormalized Hilbert space. Test calculations on the N2 and [Cu2O2(en)2]2+ demonstrate some key properties of the method and indicate its capabilities.

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Language(s): eng - English
 Dates: 2016-03-032016-05-042016-05-262016-05-28
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4950757
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 144 (20) Sequence Number: - Start / End Page: 204113/1 - 204113/12 Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226