Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics
arXiv:1306.3016 · doi:10.3390/e16010110
Abstract
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition as well as the accuracy of TRBOMD for computing physical properties such as the phonon frequency obtained from the molecular dynamic simulation. We connect and compare TRBOMD with the Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one dimensional model for Kohn-Sham density functional theory.
References in corpus (3)
Cited by in corpus (12)
- Generalized Extended Lagrangian Born-Oppenheimer Molecular Dynamics
- Graph-based linear scaling electronic structure theory
- First principles molecular dynamics without self-consistent field optimization
- Next generation extended Lagrangian first principles molecular dynamics
- Adiabatic motion and statistical mechanics via mass zero constrained dynamics
- Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization
- Shortcuts to Adiabaticity Assisted by Counterdiabatic Born-Oppenheimer Dynamics
- Shadow molecular dynamics and atomic cluster expansions for flexible charge models
- An efficient time-stepping scheme for ab initio molecular dynamics simulations
- Convergence of Stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation
- The Computation of Local Stress in ab initio Molecular Simulations
- A trigonometric integrator for the constrained ring polymer Hamiltonian dynamics