Towards sharp error analysis of extended Lagrangian molecular dynamics

DOI10.1016/J.JCP.2022.111403MaRDI QIDQ2157128zbMATH OpenOpenAlexFDO

Authors Dong An, Lin Lin, Michael Lindsey

Publication date 21 July 2022

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

Full work available at URL https://arxiv.org/abs/2010.07508

zbMATH Keywords

singularly perturbed systemmolecular dynamicsextended Lagrangianpolarizable force field

Mathematics Subject Classification ID

Numerical methods for ordinary differential equations (65Lxx) General theory for ordinary differential equations (34Axx) Ordinary differential equations (34-XX)

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Cites work

• scientific article; zbMATH DE number 4041188 (Why is no real title available?)
• scientific article; zbMATH DE number 6026126 (Why is no real title available?)
• A mathematical investigation of the Car-Parrinello method
• Basic theory of ordinary differential equations
• Electronic Structure
• Geometric Numerical Integration
• Highly oscillatory problems with time-dependent vanishing frequency
• Highly-oscillatory evolution equations with multiple frequencies: averaging and numerics
• Homogenization of Hamiltonian systems with a strong constraining potential
• Multiscale Methods
• Numerical integrators for quantum dynamics close to the adiabatic limit
• Ordinary differential equations with applications

Cited in

(3)

• Error analysis of modified Langevin dynamics
• Towards sharp error analysis of extended Lagrangian molecular dynamics
• Error and timing analysis of multiple time-step integration methods for molecular dynamics

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