Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version-Reference-Cited by-同舟云学术

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Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version

Published:2022-03-21 Issue:4 Volume:18 Page:2281-2291
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Liu Junzi¹,Matthews Devin A.²^ORCID,Cheng Lan³^ORCID

Affiliation:

1. School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing, 100083, China

2. Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, United States

3. Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, United States

Funder

Basic Energy Sciences

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01210

Reference151 articles.

1. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods

2. Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst

3. Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry

4. Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?

5. Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: Computational considerations and applications

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1. An Attractive Way to Correct for Missing Singles Excitations in Unitary Coupled Cluster Doubles Theory;The Journal of Physical Chemistry A;2024-08-08

2. A reduced cost four-component relativistic unitary coupled cluster method for atoms and molecules;The Journal of Chemical Physics;2024-07-15

3. A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing;The Journal of Chemical Physics;2024-06-04

4. Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene;The Journal of Chemical Physics;2024-01-12

5. Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD;The Journal of Physical Chemistry A;2023-07-28

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