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A lattice dynamical formalism based on nonaffine response theory is derived for non-centrosymmetric crystals, accounting for long-range interatomic interactions using the Ewald method. The framework takes equilibrated static configurations…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
The control and manipulation of quantum systems without excitation is challenging, due to the complexities in fully modeling such systems accurately and the difficulties in controlling these inherently fragile systems experimentally. For…
Machine learning offers an unprecedented perspective for the problem of classifying phases in condensed matter physics. We employ neural-network machine learning techniques to distinguish finite-temperature phases of the strongly correlated…
The nonequilibrium Green's functions (NEGF) approach is a versatile theoretical tool, which allows to describe the electronic structure, spectroscopy and dynamics of strongly correlated systems. The applicability of this method is, however,…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
We have used molecular dynamics simulations for a comprehensive study of phase separation in a two-dimensional single component off-lattice model where particles interact through the Lennard-Jones potential. Via state-of-the-art methods we…
Latent-variable energy-based models (LVEBMs) assign a single normalized energy to joint pairs of observed data and latent variables, offering expressive generative modeling while capturing hidden structure. We recast maximum-likelihood…
We develop a lattice Boltzmann (LB) model for immiscible two-phase flow simulations with central moments (CMs). This successfully combines a three-dimensional nonorthogonal CM-based LB scheme [A. De Rosis, Phys. Rev. E 95, 013310 (2017)]…
We study analytically the dynamics and the micro-structural changes of a host medium caused by a driven tracer particle moving in a confined, quiescent molecular crowding environment. Imitating typical settings of active micro-rheology…
We present numerically exact non-equilibrium dynamics of a one-dimensional Bose gas in quasi-periodic lattice that plays an intermediate role between the long-ranged order and truly disordered systems exhibiting unusual correlated phases.…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
Recent experiments show that quasi-one-dimensional lattices of self-propelled droplets exhibit collective instabilities in the form of out-of-phase oscillations and solitary-like waves. This hydrodynamic lattice is driven by the external…
Photonic emulators have facilitated the investigation of numerous solid-state phenomena and have contributed to the development of optical devices inspired by quantum mechanics. Although current photonic emulators are constrained to bosonic…
Despite nearly a century of study of the $S=1/2$ Heisenberg model on the square lattice, there is still disagreement on the nature of its high-energy excitations. By tuning toward the Heisenberg model from the exactly soluble Ising limit,…
We comment on some recent, yet unpublished results concerning instabilities in complex systems and their applications. In particular, we briefly describe main observations during extensive computer simulations of two lattice nonequilibrium…
Starting from a master equation in a quantum Hamilton form we study analytically a nonequilibrium system which is coupled locally to two heat bathes at different temperatures. Based on a lattice gas description an evolution equation for the…
We investigate the time-evolution of elastoplastic materials reinforced by randomly distributed long-range interactions. Starting from a rate-independent system on a discrete spring lattice that combines local linearized elasticity,…
We develop an approach to learn an interpretable semi-parametric model of a latent continuous-time stochastic dynamical system, assuming noisy high-dimensional outputs sampled at uneven times. The dynamics are described by a nonlinear…