文献类型：期刊文献

英文题名：Rigid-body molecular dynamics based on grid-based quantum charge density from frozen density matrices

作者：Xie, Bo[1];Zhang, Liguo[2];Zhang, Baichuan[1];Wang, Guodong[3];Luo, Jianxu[1]

机构：[1]East China Univ Sci & Technol, Key Lab Smart Mfg Energy Chem Proc, Minist Educ, Shanghai, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai, Peoples R China;[3]Teschal Sci Grp Ltd, Shanghai, Peoples R China

年份：2026

外文期刊名：MOLECULAR SIMULATION

收录：;EI(收录号：20261120248660);WOS:【SCI-EXPANDED(收录号:WOS:001710732300001)】；

语种：英文

外文关键词：Quantum-driven molecular dynamics; rigid-body simulation; frozen density matrix; density-based electrostatics; GPU-accelerated FFT

摘要：We present a quantum-driven rigid-body molecular dynamics (Q-RBMD) framework that computes intermolecular electrostatics from a continuous, periodic charge density on a 3D grid reconstructed from frozen Hartree-Fock density matrices with a nonsingular nuclear contribution. Gaussian basis functions are rigidly transported with molecular translations and rotations, and periodic electrostatics is evaluated via GPU-accelerated FFT convolution to obtain energies, forces, and torques consistent with the underlying grid energy. Dispersion-repulsion is described by a Lennard-Jones term whose parameters are rebalanced against the density-based electrostatics using a simple, reproducible procedure. Numerical self-consistency is validated through electron-number diagnostics, systematic grid refinement, and NVE energy-conservation tests, enabling a posteriori quality control of discretization errors. For long NVT sampling, a geometry-triggered multiple-time-stepping (MTS) strategy reduces electrostatic update frequency while maintaining condensed-phase observables. Using rigid liquid water at 300 K as a controlled testbed, we report a compact set of condensed-phase observables to establish a conservation-validated baseline for continuous-density periodic electrostatics. This baseline employs rigid bodies and frozen densities, and therefore does not include intramolecular flexibility or polarization.