Temperature and its control in molecular dynamics simulations
M Sri Harish, PK Patra - Molecular Simulation, 2021 - Taylor & Francis
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently
the Hamiltonian equations of motion for a system. While pedagogically very important as the …
the Hamiltonian equations of motion for a system. While pedagogically very important as the …
Generating multicluster conservative chaotic flows from a generalized Sprott-A system
In this paper, we propose a general structure of the generalized Sprott-A system based on
the matrix form of the Sprott-A system. To investigate the multicluster chaotic flows derived …
the matrix form of the Sprott-A system. To investigate the multicluster chaotic flows derived …
A tribute to JC Sprott
In honor of his 75th birthday, we review the prominent works of Professor Julien Clinton
Sprott in chaos and nonlinear dynamics. We categorize his works into three important …
Sprott in chaos and nonlinear dynamics. We categorize his works into three important …
Hamiltonian dynamics with non-newtonian momentum for rapid sampling
G Ver Steeg, A Galstyan - Advances in Neural Information …, 2021 - proceedings.neurips.cc
Sampling from an unnormalized probability distribution is a fundamental problem in
machine learning with applications including Bayesian modeling, latent factor inference, and …
machine learning with applications including Bayesian modeling, latent factor inference, and …
On a 3-D generalized Hamiltonian model with conservative and dissipative chaotic flows
Based on the generalized Hamiltonian system, a new method for constructing a class of
three-dimensional (3-D) chaotic systems is presented in this paper. After choosing the …
three-dimensional (3-D) chaotic systems is presented in this paper. After choosing the …
[HTML][HTML] Ergodic time-reversible chaos for Gibbs' canonical oscillator
Nosé's pioneering 1984 work inspired a variety of time-reversible deterministic thermostats.
Though several groups have developed successful doubly-thermostated models, single …
Though several groups have developed successful doubly-thermostated models, single …
Thermodynamic properties of average-atom interatomic potentials for alloys
WG Nöhring, WA Curtin - Modelling and Simulation in Materials …, 2016 - iopscience.iop.org
The atomistic mechanisms of deformation in multicomponent random alloys are challenging
to model because of their extensive structural and compositional disorder. For embedded …
to model because of their extensive structural and compositional disorder. For embedded …
Ergodicity of one-dimensional systems coupled to the logistic thermostat
We analyze the ergodicity of three one-dimensional Hamiltonian systems, with harmonic,
quartic and Mexican-hat potentials, coupled to the logistic thermostat. As criteria for …
quartic and Mexican-hat potentials, coupled to the logistic thermostat. As criteria for …
The equivalence of dissipation from Gibbs' entropy production with phase-volume loss in ergodic heat-conducting oscillators
PK Patra, WG Hoover, CG Hoover… - International Journal of …, 2016 - World Scientific
Gibbs' thermodynamic entropy is given by the logarithm of the phase volume, which itself
responds to heat transfer to and from thermal reservoirs. We compare the thermodynamic …
responds to heat transfer to and from thermal reservoirs. We compare the thermodynamic …
Consistent evaluation of continuum scale properties of two-dimensional materials: a case study on graphene
We handshake statistical mechanics with continuum mechanics to develop a methodology
for consistent evaluation of the continuum scale properties of two-dimensional materials …
for consistent evaluation of the continuum scale properties of two-dimensional materials …