Della Pia, Flaviano;
Shi, Benjamin X;
Al-Hamdani, Yasmine S;
Alfé, Dario;
Anderson, Tyler A;
Barborini, Matteo;
Benali, Anouar;
... Zen, Andrea; + view all
(2025)
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.
Journal of Chemical Physics
, 163
(10)
, Article 104110. 10.1063/5.0272974.
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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.
| Type: | Article |
|---|---|
| Title: | Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer |
| Location: | United States |
| DOI: | 10.1063/5.0272974 |
| Publisher version: | https://doi.org/10.1063/5.0272974 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10213370 |
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