Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex-Reference-Cited by-同舟云学术

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex

Published:2020-04-13 Issue:5 Volume:16 Page:3019-3027
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lee Joonho¹^ORCID,Malone Fionn D.²^ORCID,Morales Miguel A.²

Affiliation:

1. Department of Chemistry, Columbia University, New York, New York 10027, United States

2. Quantum Simulations Group, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94551, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00055

Reference90 articles.

1. Singlet Fission

2. Organic Diradicals and Polyradicals: From Spin Coupling to Magnetism?

3. Diradicals

4. Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory

5. Second-order perturbation theory with a CASSCF reference function

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