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Frontiers of stochastic electronic structure calculations

Published:2021-05-07 Issue:17 Volume:154 Page:170401
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Morales-Silva Miguel A.¹^ORCID,Jordan Kenneth D.²^ORCID,Shulenburger Luke³^ORCID,Wagner Lucas K.⁴^ORCID

Affiliation:

1. Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, USA

2. Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA

3. HEDP Theory Department, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA

4. Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0053674

Reference33 articles.

1. Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead

2. Some recent developments in auxiliary-field quantum Monte Carlo for real materials

3. The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

4. Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets

5. Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble

Cited by 7 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Revisiting the Most Stable Structures of the Benzene Dimer;International Journal of Molecular Sciences;2024-07-29

2. Toward Accurate Spin–Orbit Splittings from Relativistic Multireference Electronic Structure Theory;The Journal of Physical Chemistry Letters;2024-07-02

3. Bootstrap Embedding on a Quantum Computer;Journal of Chemical Theory and Computation;2023-03-31

4. Stochastic algorithms for self-consistent calculations of electronic structures;Mathematics of Computation;2023-02-28

5. A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes;International Journal of Molecular Sciences;2022-12-12

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