Perspective: Multireference coupled cluster theories of dynamical electron correlation
Abstract
Predicting the electronic structure and properties of molecular systems that display strong electron correlation effects continues to remain a fundamental theoretical challenge. This perspective investigates the recent progress and current challenges in multireference wave function methods for dynamical electron correlation, honing in on systematically improvable methods that go beyond the limitations of configuration interaction and perturbation theory
- Authors:
-
- Emory Univ., Atlanta, GA (United States)
- Publication Date:
- Research Org.:
- Emory Univ., Atlanta, GA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1511684
- Alternate Identifier(s):
- OSTI ID: 1460599
- Grant/Contract Number:
- SC0016004
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 149; Journal Issue: 3; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Evangelista, Francesco A. Perspective: Multireference coupled cluster theories of dynamical electron correlation. United States: N. p., 2018.
Web. doi:10.1063/1.5039496.
Evangelista, Francesco A. Perspective: Multireference coupled cluster theories of dynamical electron correlation. United States. doi:https://doi.org/10.1063/1.5039496
Evangelista, Francesco A. Tue .
"Perspective: Multireference coupled cluster theories of dynamical electron correlation". United States. doi:https://doi.org/10.1063/1.5039496. https://www.osti.gov/servlets/purl/1511684.
@article{osti_1511684,
title = {Perspective: Multireference coupled cluster theories of dynamical electron correlation},
author = {Evangelista, Francesco A.},
abstractNote = {Predicting the electronic structure and properties of molecular systems that display strong electron correlation effects continues to remain a fundamental theoretical challenge. This perspective investigates the recent progress and current challenges in multireference wave function methods for dynamical electron correlation, honing in on systematically improvable methods that go beyond the limitations of configuration interaction and perturbation theory},
doi = {10.1063/1.5039496},
journal = {Journal of Chemical Physics},
number = 3,
volume = 149,
place = {United States},
year = {2018},
month = {7}
}
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Works referencing / citing this record:
Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations
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A simplified account of the correlation effects to bond breaking processes: The Brillouin-Wigner perturbation theory using a multireference formulation
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Platinum, gold, and silver standards of intermolecular interaction energy calculations
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Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature
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The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.