Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo-Reference-Cited by-同舟云学术

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Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo

Published:2024-05-15 Issue:10 Volume:20 Page:4205-4217
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sukurma Zoran¹²^ORCID,Schlipf Martin³,Humer Moritz¹²^ORCID,Taheridehkordi Amir¹,Kresse Georg¹⁴

Affiliation:

1. University of Vienna, Faculty of Physics and Center for Computational Materials Science, Kolingasse 14-16, A-1090 Vienna, Austria

2. University of Vienna, Faculty of Physics & Vienna Doctoral School in Physics, Boltzmanngasse 5, A-1090 Vienna, Austria

3. VASP Software GmbH, Berggasse 21/14, 1090 Vienna, Austria

4. VASP Software GmbH, Sensengasse 8, 1090 Vienna, Austria

Funder

Austrian Science Fund

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00304

Reference112 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. Quantum chemistry by random walk. H 2P, H+3 D3h 1A′1, H2 3Σ+u, H4 1Σ+g, Be 1S

4. Monte Carlo simulation of a many-fermion study

5. Ab initio quantum chemistry using the density matrix renormalization group

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