Second-Order Active-Space Embedding Theory

He, Nan; Li, Chenyang; Evangelista, Francesco A.

doi:10.1021/acs.jctc.1c01099

Second-Order Active-Space Embedding Theory

Journal Article · 17 February 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c01099· OSTI ID:1977919

He, Nan ^[1]; ^[2]; ^[1]

Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China

Not provided.

Research Organization:: Emory Univ., Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0016004

OSTI ID:: 1977919

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 3; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems Evangelista, Francesco A.; Simmonett, Andrew C.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 128, Issue 12 https://doi.org/10.1063/1.2834927	journal	March 2008
Quantum simulations of excited states with active-space downfolded Hamiltonians Bauman, Nicholas P.; Low, Guang Hao; Kowalski, Karol The Journal of Chemical Physics, Vol. 151, Issue 23 https://doi.org/10.1063/1.5128103	journal	December 2019
Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz Nicholas P., Bauman; Chládek, Jaroslav; Veis, Libor Quantum Science and Technology, Vol. 6, Issue 3 https://doi.org/10.1088/2058-9565/abf602	journal	June 2021
Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach Metcalf, Mekena; Bauman, Nicholas P.; Kowalski, Karol Journal of Chemical Theory and Computation, Vol. 16, Issue 10 https://doi.org/10.1021/acs.jctc.0c00421	journal	September 2020

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