Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules-Reference-Cited by-同舟云学术

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Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules

Published:2023-07-20 Issue:15 Volume:19 Page:4921-4934
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 Georg¹³

Affiliation:

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

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

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

Funder

Austrian Science Fund

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00322

Reference81 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

3. From ultrasoft pseudopotentials to the projector augmented-wave method

4. Improved DFT Potential Energy Surfaces via Improved Densities

5. Insights into Current Limitations of Density Functional Theory

Cited by 4 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. Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo;Journal of Chemical Theory and Computation;2024-05-15

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

3. Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system;The Journal of Chemical Physics;2023-07-28

4. Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids;The Journal of Chemical Physics;2023-07-26

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