A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo-Reference-Cited by-同舟云学术

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A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo

Published:2022-05-04 Issue:6 Volume:18 Page:3447-3459
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Weber John L.¹^ORCID,Vuong Hung¹,Devlaminck Pierre A.¹,Shee James²^ORCID,Lee Joonho¹^ORCID,Reichman David R.¹,Friesner Richard A.¹

Affiliation:

1. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States

2. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States

Funder

U.S. Department of Energy

National Institute of General Medical 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.2c00111

Reference46 articles.

1. Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

2. Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions

3. Quantum simulations of realistic systems by auxiliary fields

4. Singlet–Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo

5. In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo

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1. Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry;The Journal of Physical Chemistry A;2024-07-06

2. Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions;Journal of Chemical Theory and Computation;2024-05-03

3. Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals;Journal of Chemical Theory and Computation;2023-12-19

4. Expanding the Design Space of Constraints in Auxiliary-Field Quantum Monte Carlo;Journal of Chemical Theory and Computation;2023-10-27

5. Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC;Journal of Chemical Theory and Computation;2023-09-01

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