Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer
The Journal of Chemical Physics, vol. 163
Abstract
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect utilization of computational power make FN-DMC ideally positioned to leverage new advances in computing to address increasingly complex scientific problems. Even though the method is widely used as a computational gold standard, reproducibility across the numerous FN-DMC code implementations has yet to be demonstrated. This difficulty stems from the diverse array of DMC algorithms and trial wave functions, compounded by the method's inherent stochastic nature. This study represents a community-wide effort to assess the reproducibility of the method, affirming that yes, FN-DMC is reproducible (when handled with care). Using the water-methane dimer as the canonical test case, we compare results from eleven different FN-DMC codes and show that the approximations to treat the non-locality of pseudopotentials are the primary source of the discrepancies between them. In particular, we demonstrate that, for the same choice of determinantal component in the trial wave function, reliable and reproducible predictions can be achieved by employing the T-move, the determinant locality approximation, or the determinant T-move schemes, while the older locality approximation leads to considerable variability in results. These findings demonstrate that, with appropriate choices of algorithmic details, fixed-node DMC is reproducible across diverse community codes-highlighting the maturity and robustness of the method as a tool for open and reliable computational science.
Authors 31
-
Affiliation as printed
Yusuf Hamied Department of Chemistry, University of Cambridge 1 , Cambridge CB2 1EW,
Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
-
Affiliation as printed
Yusuf Hamied Department of Chemistry, University of Cambridge 1 , Cambridge CB2 1EW,
Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
-
University College London · University of Naples Federico II
Affiliation as printed
Department of Earth Sciences, University College London 2 , London WC1E 6BT,
Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Monte S. Angelo 3 , I-80126 Napoli,
Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom
-
University College London · University of Naples Federico II
Affiliation as printed
Department of Earth Sciences, University College London 2 , London WC1E 6BT,
Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Monte S. Angelo 3 , I-80126 Napoli,
Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom
-
Affiliation as printed
Laboratory of Atomic and Solid State Physics, Cornell University 4 , Ithaca, New York 14853,
Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA
-
Affiliation as printed
HPC Platform, University of Luxembourg 5 , L-4365 Esch-sur-Alzette,
HPC Platform, University of Luxembourg, L-4365 Esch-sur-Alzette, Luxembourg
-
Affiliation as printed
Computational Science Division, Argonne National Laboratory 6 , Lemont, Illinois 60439,
Computational Science Division, Argonne National Laboratory, Lemont, Illinois 60439, USA
-
Centre National de la Recherche Scientifique · Sorbonne Université · Institut de minéralogie, de physique des matériaux et de cosmochimie
Affiliation as printed
Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC), Sorbonne Université, CNRS UMR 7590, MNHN 7 , 4 Place Jussieu, 75252 Paris,
-
Affiliation as printed
Department of Physics, Lancaster University 8 , Lancaster LA1 4YB,
Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom
-
Affiliation as printed
Department of Physics, Faculty of Science, University of Ostrava 9 , 30. Dubna 22, 701 03 Ostrava,
Department of Physics, Faculty of Science, University of Ostrava, 30. Dubna 22, 701 03 Ostrava, Czech Republic
-
Affiliation as printed
MESA+ Institute for Nanotechnology, University of Twente 10 , Enschede 7500 AE,
MESA+ Institute for Nanotechnology, University of Twente, Enschede 7500 AE, The Netherlands
-
Affiliation as printed
Computational Sciences and Engineering Division, Oak Ridge National Laboratory 11 , Oak Ridge, Tennessee 37831,
Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
-
Affiliation as printed
Materials Science and Technology Division, Oak Ridge National Laboratory 12 , Oak Ridge, Tennessee 37831,
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
-
Max Planck Institute for Solid State Research
Affiliation as printed
Max Planck Institute for Solid State Research 13 , Heisenbergstr. 1, 70569 Stuttgart,
Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany
-
Affiliation as printed
Institute of Physical Chemistry, RWTH Aachen University 14 , Landoltweg 2, 52074 Aachen,
Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52074 Aachen, Germany
-
Affiliation as printed
Computational Science Division, Argonne National Laboratory 6 , Lemont, Illinois 60439,
Computational Science Division, Argonne National Laboratory, Lemont, Illinois 60439, USA
-
Affiliation as printed
Yusuf Hamied Department of Chemistry, University of Cambridge 1 , Cambridge CB2 1EW,
Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
-
North Carolina State University
Affiliation as printed
Department of Physics, North Carolina State University 15 , Raleigh, North Carolina 27695-8202,
Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA
-
National Institute for Materials Science
Affiliation as printed
Center for Basic Research on Materials, National Institute for Materials Science (NIMS) 16 , 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047,
Center for Basic Research on Materials, National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
-
Affiliation as printed
Theory of Condensed Matter Group, Cavendish Laboratory 17 , J. J. Thomson Avenue, Cambridge CB3 0HE,
Theory of Condensed Matter Group, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
-
Commonwealth Scientific and Industrial Research Organisation · Data61
Affiliation as printed
CSIRO Data61, Clayton 18 , VIC 3168,
CSIRO Data61, Clayton, VIC 3168, Australia
-
Centre National de la Recherche Scientifique · Laboratoire de Chimie et Physique Quantiques · Université de Toulouse
Affiliation as printed
Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS 19 , 31062 Toulouse,
-
Affiliation as printed
MESA+ Institute for Nanotechnology, University of Twente 10 , Enschede 7500 AE,
MESA+ Institute for Nanotechnology, University of Twente, Enschede 7500 AE, The Netherlands
-
Affiliation as printed
MESA+ Institute for Nanotechnology, University of Twente 10 , Enschede 7500 AE,
MESA+ Institute for Nanotechnology, University of Twente, Enschede 7500 AE, The Netherlands
-
Scuola Internazionale Superiore di Studi Avanzati
Affiliation as printed
International School for Advanced Studies, SISSA 20 , 34136 Trieste,
International School for Advanced Studies, SISSA, 34136 Trieste, Italy
-
Affiliation as printed
Department of Physics and Materials Science, University of Luxembourg 21 , L-1511 Luxembourg City,
Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg
-
Affiliation as printed
The Apuan Alps Centre for Physics 22 , Vallico Sotto,
The Apuan Alps Centre for Physics, Vallico Sotto, Italy
-
Affiliation as printed
Laboratory of Atomic and Solid State Physics, Cornell University 4 , Ithaca, New York 14853,
Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA
-
University of Illinois Urbana-Champaign
Affiliation as printed
Department of Physics, University of Illinois at Urbana-Champaign 23 , Urbana, Illinois 61801,
Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
-
North Carolina State University
Affiliation as printed
Department of Physics, NC State University 25 , Raleigh, North Carolina 27606,
Department of Physics, NC State University, Raleigh, North Carolina 27606, USA
-
University College London · University of Naples Federico II
Affiliation as printed
Department of Earth Sciences, University College London 2 , London WC1E 6BT,
Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Monte S. Angelo 3 , I-80126 Napoli,
Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom
Cited by 9 stored of 9
9 results
No patents citing this paper on Lens.org (checked 2026-10-06).