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 …

Generating multicluster conservative chaotic flows from a generalized Sprott-A system

S Cang, Y Li, Z Kang, Z Wang - Chaos, Solitons & Fractals, 2020 - Elsevier
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 …

A tribute to JC Sprott

F Nazarimehr, S Jafari, G Chen… - … Journal of Bifurcation …, 2017 - World Scientific
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 …

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 …

On a 3-D generalized Hamiltonian model with conservative and dissipative chaotic flows

S Cang, A Wu, Z Wang, Z Chen - Chaos, Solitons & Fractals, 2017 - Elsevier
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 …

[HTML][HTML] Ergodic time-reversible chaos for Gibbs' canonical oscillator

WG Hoover, JC Sprott, PK Patra - Physics Letters A, 2015 - Elsevier
Nosé's pioneering 1984 work inspired a variety of time-reversible deterministic thermostats.
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 …

Ergodicity of one-dimensional systems coupled to the logistic thermostat

D Tapias, A Bravetti, DP Sanders - arXiv preprint arXiv:1611.05090, 2016 - arxiv.org
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 …

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 …

Consistent evaluation of continuum scale properties of two-dimensional materials: a case study on graphene

SS Gandhi, PK Patra - Journal of Physics: Condensed Matter, 2020 - iopscience.iop.org
We handshake statistical mechanics with continuum mechanics to develop a methodology
for consistent evaluation of the continuum scale properties of two-dimensional materials …