Stochastic sampling of the isothermal-isobaric ensemble: phase diagram of crystalline solids from molecular dynamics simulation
arXiv:1806.10727 · doi:10.1063/1.5029842
Abstract
A methodology to sample the isothermal-isobaric ensemble using Langevin dynamics is proposed, which combines novel features of geometric integrators for the equations of motion. By employing the Trotter expansion, the methodology generates a robust, symmetric and accurate numerical algorithm. In order to show that the proposed method correctly samples the phase-space, simulations in the isotropic NPT ensemble were carried out for two analytical examples. Also this method permits to study a solid-solid phase transition, by conducting a fully flexible-cell molecular dynamics simulation. Additionally, we present an efficient method to determine the Gibbs free energy in a wide interval of pressure along an isothermal path, which allows us to determine the transition pressure in a driven by pressure solid-solid phase transition. Our calculations show that the methodology is highly suitable for the study of phase diagram of crystalline solids.
References in corpus (12)
- Accurate sampling using Langevin dynamics
- Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
- Langevin Dynamics in Constant Pressure Extended Systems
- Phase diagram and universality of the Lennard-Jones gas-liquid system
- Stochastic thermostats: comparison of local and global schemes
- Water-Like Anomalies for Core-Softened Models of Fluids: Two-Dimensional Systems
- Optimized Constant Pressure Stochastic Dynamics
- Constant pressure and temperature discrete-time Langevin molecular dynamics
- A thermostat algorithm generating target ensembles
- Ergodicity of a Singly-Thermostated Harmonic Oscillator
- Sampling the isothermal-isobaric ensemble by Langevin dynamics
- Geometric integrator for simulations in the canonical ensemble