Multi-level Monte Carlo methods in chemical applications with Lennard-Jones potentials and other landscapes with isolated singularities

Bocchinfuso, Alberto; Rogers, David M.; Alves, Caio; Ramirez, Jorge; Asthagiri, Dilipkumar N.; Beck, Thomas L.; Restrepo, Juan M.

doi:10.1016/j.cpc.2024.109477

Title: Multi-level Monte Carlo methods in chemical applications with Lennard-Jones potentials and other landscapes with isolated singularities

Journal Article · 01 April 2025 · Computer Physics Communications

DOI: https://doi.org/10.1016/j.cpc.2024.109477 · OSTI ID:2496754

Bocchinfuso, Alberto; Rogers, David M.; Alves, Caio; Ramirez, Jorge; Asthagiri, Dilipkumar N.; Beck, Thomas L.;

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Sponsoring Organization:: USDOE

OSTI ID:: 2496754

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 309; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (14)

An improved multilevel Monte Carlo method for estimating probability distribution functions in stochastic oil reservoir simulations: AN IMPROVED MLMC METHOD Lu, Dan; Zhang, Guannan; Webster, Clayton Water Resources Research, Vol. 52, Issue 12 https://doi.org/10.1002/2016WR019475	journal	December 2016
Multi-level Monte Carlo methods for the approximation of invariant measures of stochastic differential equations Giles, Michael B.; Majka, Mateusz B.; Szpruch, Lukasz Statistics and Computing, Vol. 30, Issue 3 https://doi.org/10.1007/s11222-019-09890-0	journal	September 2019
Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism Singharoy, Abhishek; Maffeo, Christopher; Delgado-Magnero, Karelia H. Cell, Vol. 179, Issue 5 https://doi.org/10.1016/j.cell.2019.10.021	journal	November 2019
Multilevel Monte Carlo method for ergodic SDEs without contractivity Fang, Wei; Giles, Michael B. Journal of Mathematical Analysis and Applications, Vol. 476, Issue 1 https://doi.org/10.1016/j.jmaa.2018.12.032	journal	August 2019
Multilevel Monte Carlo methods Giles, Michael B. Acta Numerica, Vol. 24 https://doi.org/10.1017/S096249291500001X	journal	April 2015
MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition Asthagiri, Dilipkumar N.; Beck, Thomas L. Journal of Chemical Theory and Computation, Vol. 20, Issue 1 https://doi.org/10.1021/acs.jctc.3c01153	journal	December 2023
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids Weeks, John D.; Chandler, David; Andersen, Hans C. The Journal of Chemical Physics, Vol. 54, Issue 12 https://doi.org/10.1063/1.1674820	journal	June 1971
Brownian dynamics with hydrodynamic interactions Ermak, Donald L.; McCammon, J. A. The Journal of Chemical Physics, Vol. 69, Issue 4 https://doi.org/10.1063/1.436761	journal	August 1978
Extension of Kirkwood-Buff theory to the canonical ensemble Rogers, David M. The Journal of Chemical Physics, Vol. 148, Issue 5 https://doi.org/10.1063/1.5011696	journal	February 2018
Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals Rosa-Raíces, Jorge L.; Zhang, Bin; Miller, Thomas F. The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5125455	journal	October 2019
Adaptive Brownian Dynamics Sammüller, Florian; Schmidt, Matthias The Journal of Chemical Physics, Vol. 155, Issue 13 https://doi.org/10.1063/5.0062396	journal	October 2021
The Lennard-Jones equation of state revisited Johnson, J. Karl; Zollweg, John A.; Gubbins, Keith E. Molecular Physics, Vol. 78, Issue 3 https://doi.org/10.1080/00268979300100411	journal	February 1993
Unifying theories for nonequilibrium statistical mechanics Rogers, David M. Journal of Statistical Mechanics: Theory and Experiment, Vol. 2019, Issue 8 https://doi.org/10.1088/1742-5468/ab3193	journal	August 2019
Multilevel Monte Carlo Path Simulation Giles, Michael B. Operations Research, Vol. 56, Issue 3 https://doi.org/10.1287/opre.1070.0496	journal	June 2008

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