N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
Abstract
The strongly contracted variant of second-order N-electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the problems of intruder states or level shifts, while the density matrix renormalization group (DMRG) provides the capability to address static correlation in large active spaces. We present a combination of the DMRG and strongly contracted NEVPT2 (DMRG-SC-NEVPT2) that uses an efficient algorithm to compute high-order reduced-density matrices from DMRG wave functions. The capabilities of DMRG-SC-NEVPT2 are demonstrated on calculations of the chromium dimer potential energy curve at the basis set limit, and the excitation energies of a trimer model of poly(p-phenylenevinylene) (PPV(n = 3)).
Additional Information
© 2016 American Chemical Society. Received: December 26, 2015. Published: February 25, 2016 . This work was supported by the U.S. Department of Energy. Primary support was provided by Contract No. DE-SC0010530 and additional support was provided by Contract No. DE-SC0008624. The authors declare no competing financial interest.Attached Files
Submitted - 1512.08137v4.pdf
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Additional details
- Eprint ID
- 73082
- DOI
- 10.1021/acs.jctc.5b01225
- Resolver ID
- CaltechAUTHORS:20161221-114356857
- Department of Energy (DOE)
- DE-SC0010530
- Department of Energy (DOE)
- DE-SC0008624
- Created
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2016-12-21Created from EPrint's datestamp field
- Updated
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2021-11-11Created from EPrint's last_modified field