Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation

DOI10.1016/J.JCP.2021.110338MaRDI QIDQ2124390zbMATH OpenOpenAlexFDO

Authors Dong An, Sara Y. Cheng, Teresa Head-Gordon, Lin Lin, Jianfeng Lu

Publication date 11 April 2022

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1904.12082

zbMATH Keywords

Hamiltonian systemsingularly perturbed systemmolecular dynamicsLangevin dynamicsextended Lagrangianpolarizable force field

Mathematics Subject Classification ID

Stochastic analysis (60Hxx) Time-dependent statistical mechanics (dynamic and nonequilibrium) (82Cxx) Markov processes (60Jxx)

Recommendations

• Towards sharp error analysis of extended Lagrangian molecular dynamics
• Longtime convergence of the temperature-accelerated molecular dynamics method
• A Duhamel approach for the Langevin equations with holonomic constraints
• On the numerical treatment of dissipative particle dynamics and related systems
• Rational construction of stochastic numerical methods for molecular sampling

Cites work

• scientific article; zbMATH DE number 4041188 (Why is no real title available?)
• scientific article; zbMATH DE number 1851000 (Why is no real title available?)
• scientific article; zbMATH DE number 3227304 (Why is no real title available?)
• Electronic Structure
• Exponential Operators and Parameter Differentiation in Quantum Physics
• From ballistic to diffusive behavior in periodic potentials
• Geometric Numerical Integration
• Homogenization of Hamiltonian systems with a strong constraining potential
• Hypocoercivity
• Hypocoercivity for linear kinetic equations conserving mass
• Hypoelliptic differential operators
• Iterative Procedures for Nonlinear Integral Equations
• Molecular dynamics. With deterministic and stochastic numerical methods
• Multiscale Methods
• On Poisson equation and diffusion approximation. II.
• On the Poisson equation and diffusion approximation. I
• On the Poisson equation and diffusion approximation. III
• Quantum dynamics via adiabatic ab initio centroid molecular dynamics
• Stochastic processes and applications. Diffusion processes, the Fokker-Planck and Langevin equations

Cited in

(3)

• Targeted Mollified Impulse: A Multiscale Stochastic Integrator for Long Molecular Dynamics Simulations
• Convergence of Stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation
• Incorporating surface polarization effects into large-scale coarse-grained molecular dynamics simulation

This page was built for publication: Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2124390)