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physics.comp-ph2026
RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures
Qi Zhou, Yongfa Guo, Jincheng Zhong +3
Large-scale molecular dynamics simulations of particle systems on multi-GPU architectures are often constrained by the computational and communication costs of nonbonded force eval…
physics.comp-ph2026
Random batch sum-of-Gaussians method for molecular dynamics simulation of particle systems in the NPT ensemble
Zhen Jiang, Jiuyang Liang, Qi Zhou
In this work, we develop a random batch sum-of-Gaussians (RBSOG) method for molecular dynamics simulations of charged systems in the isothermal-isobaric (NPT) ensemble. We introduc…
physics.comp-ph2026
An Monte Carlo method for periodic Coulomb systems
Xuanzhao Gao, Shidong Jiang, Jiuyang Liang +1
Efficient Monte Carlo (MC) sampling of many-body systems with long-range electrostatics is often limited by the cost of per-move energy-difference evaluation under periodic boundar…