A Caltech Library Service

Exact parameterization of fermionic wave functions via unitary coupled cluster theory

Evangelista, Francesco A. and Chan, Garnet Kin-Lic and Scuseria, Gustavo E. (2019) Exact parameterization of fermionic wave functions via unitary coupled cluster theory. Journal of Chemical Physics, 151 (24). Art. No. 244112. ISSN 0021-9606. doi:10.1063/1.5133059.

[img] PDF - Published Version
See Usage Policy.

PDF - Accepted Version
See Usage Policy.


Use this Persistent URL to link to this item:


A formal analysis is conducted on the exactness of various forms of unitary coupled cluster (UCC) theory based on particle-hole excitation and de-excitation operators. Both the conventional single exponential UCC parameterization and a factorized (referred to here as “disentangled”) version are considered. We formulate a differential cluster analysis to determine the UCC amplitudes corresponding to a general quantum state. The exactness of conventional UCC (ability to represent any state) is explored numerically, and it is formally shown to be determined by the structure of the critical points of the UCC exponential mapping. A family of disentangled UCC wave functions is proven to exactly parameterize any state, thus showing how to construct Trotter-error-free parameterizations of UCC for applications in quantum computing. From these results, we construct an exact disentangled UCC parameterization that employs an infinite sequence of particle-hole or general one- and two-body substitution operators.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Evangelista, Francesco A.0000-0002-7917-6652
Chan, Garnet Kin-Lic0000-0001-8009-6038
Scuseria, Gustavo E.0000-0002-4635-8126
Additional Information:© 2019 Published under license by AIP Publishing. Submitted: 22 October 2019; Accepted: 4 December 2019; Published Online: 26 December 2019. The authors were supported by the U.S. Department of Energy under Award No. DE-SC0019374. G.E.S. is a Welch Foundation Chair (C-0036). This work has benefitted from helpful discussions with Dominika Zgid, Nicholas Mayhall, Edwin Barnes, and Piotr Piecuch.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0019374
Robert A. Welch FoundationC-0036
Issue or Number:24
Record Number:CaltechAUTHORS:20200102-100501259
Persistent URL:
Official Citation:Exact parameterization of fermionic wave functions via unitary coupled cluster theory. Francesco A. Evangelista, Garnet Kin-Lic Chan, and Gustavo E. Scuseria. The Journal of Chemical Physics 151:24; doi: 10.1063/1.5133059
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:100449
Deposited By: Tony Diaz
Deposited On:02 Jan 2020 19:36
Last Modified:16 Nov 2021 17:54

Repository Staff Only: item control page