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Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methods

Radivojevic, T.; Fernández-Pendás, M.; Sanz-Serna, J.M.; Akhmatskaya, E.

(2018-07-17)

Modified Hamiltonian Monte Carlo (MHMC) methods combine the ideas behind two popular sampling approaches: Hamiltonian Monte Carlo (HMC) and importance sampling. As in the HMC case, the bulk of the computational cost of ...

Adaptive Splitting Integrators for Enhancing Sampling Efficiency of Modified Hamiltonian Monte Carlo Methods in Molecular Simulation

Akhmatskaya, E.

; Fernández-Pendás, M.; Radivojevic, T.; Sanz-Serna, J.M. (2017-10-24)

The modified Hamiltonian Monte Carlo (MHMC) methods, i.e., importance sampling methods that use modified Hamiltonians within a Hybrid Monte Carlo (HMC) framework, often outperform in sampling efficiency standard techniques ...

Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$

Escribano, B.; Lozano, A.; Radivojevic, T.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E.

(2017-03-07)

The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum-, atomistic- and meso-scales. The methods accessing these scales not only have to be effective but ...

Constant pressure hybrid Monte Carlo simulations in GROMACS

Fernández-Pendás, M.; Escribano, B.; Radivojevic, T.; Akhmatskaya, E.

(2014-12-31)

Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...