相关论文: Three Lectures: Nemd, Spam, and Shockwaves
Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
We are interested in developing a numerical method for capturing stationary sheaths, that a plasma forms in contact with a metallic wall. This work is based on a bi-species (ion/electron) Vlasov-Amp{\`e}re model proposed in [3]. The main…
We investigate the motion of a colloidal particle driven out of equilibrium by an external torque. We use the molecular dynamics simulation that is alternative to the numerical integration approach based on the Langevin equation and is…
Straightforward method for the derivation of linearized version of stochastic stability analysis of the nonlinear differential equations is presented. Methods for the study of large time behavior of the moments are exposed. These general…
Colloids dispersed in nematic liquid crystals form topological composites in which colloid-associated defects mediate interactions while adhering to fundamental topological constraints. Better realising the promise of such materials…
A full analysis of all regimes for optical dispersive shock wave (DSW) propagation in nematic liquid crystals is undertaken. These dispersive shock waves are generated from step initial conditions for the optical field and are resonant in…
Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
The lack of a well-defined equilibrium reference configuration has long hindered a comprehensive atomic-level understanding of liquid dynamics and properties. The Instantaneous Normal Mode (INM) approach, which involves diagonalizing the…
We present a data-driven pipeline for model building that combines interpretable machine learning, hydrodynamic theories, and microscopic models. The goal is to uncover the underlying processes governing nonlinear dynamics experiments. We…
These lecture notes describe a basic theory of chemically active droplets, which are droplets kept away from equilibrium by driven chemical reactions. The notes assume a basic familiarity with equilibrium thermodynamics of phase separation,…
We apply Nambu non-equilibrium thermodynamics (NNET)-a dynamics with multiple Hamiltonians coupled to entropy-induced dissipation-to paradigmatic far-from-equilibrium systems. Concretely, we construct NNET realizations for the…
This is a set of four lectures devoted to simple ideas about turbulent transport, a ubiquitous non-equilibrium phenomenon. In the course similar to that given by the author in 2006 in Warwick [45], we discuss lessons which have been learned…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
We study the steady state of a three-level system in contact with a non-equilibrium environment, which is composed of two independent heat baths at different temperatures. We derive a master equation to describe the non-equilibrium process…
When matter is exposed to a high-intensity x-ray free-electron-laser pulse, the x rays excite inner-shell electrons leading to the ionization of the electrons through various atomic processes and creating high-energy-density plasma, i.e.,…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
The nonlinear sigma model (NLSM) epitomises a field-theoretical approach to (interacting) electrons in disordered media. These lectures are aimed at the audience who might have vaguely heard about its existence but know very little of what…