Langevin Dynamics in Constant Pressure Extended Systems
arXiv:cond-mat/0403756 · doi:10.1063/1.1755657
Abstract
The advantages of performing Langevin Dynamics in extended systems are discussed. A simple Langevin Dynamics scheme for producing the canonical ensemble is reviewed, and is then extended to the Hoover ensemble. We show that the resulting equations of motion generate the isobaric-isothermal ensemble. The Parrinello-Rahman ensemble is then discussed and we show that despite the presence of intrinsic probability gradients in this system, a Langevin Dynamics approach samples the extended phase space in the correct fashion. The implementation of these methods in the ab-initio plane wave density functional theory (DFT) code CASTEP [M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clarke and M.C. Payne, J. Phys.: Cond. Matt. (11), 2717 (2003)] is demonstrated.
References in corpus (2)
Cited by in corpus (12)
- Pressure control using stochastic cell rescaling
- Origin of the structural phase transition in Li7La3Zr2O12
- Equation of state of fluid methane from first principles with machine learning potentials
- Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations
- A random batch Ewald method for charged particles in the isothermal-isobaric ensemble
- Sampling the isothermal-isobaric ensemble by Langevin dynamics
- Efficient equilibration of confined and free-standing films of highly entangled polymer melts
- Low-temperature anharmonicity of barium titanate: a path-integral molecular dynamics study
- Stochastic sampling of the isothermal-isobaric ensemble: phase diagram of crystalline solids from molecular dynamics simulation
- Nuclear quantum effects in molecular dynamics simulations
- Progression of Phase Behavior for a Sequence of Model Core-Softened Potentials
- Two-dimensional simulated tempering for the isobaric-isothermal ensemble with fast on-the-fly weight determination