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We perform large-scale Quantum Monte Carlo (QMC) simulations for strongly interacting bosons in a 2D optical lattice trap, and confirm an excellent agreement with the benchmarking in-situ density measurements by the Chicago group [1]. We…
We evaluate equal time point to point spatial correlation functions of mesonic currents at finite temperature. For this purpose we consider the QCD vacuum structure in terms of quark antiquark condensates and their fluctuations in terms of…
We perform molecular dynamics and Monte Carlo simulations of two-dimensional melting with dipole-dipole interactions. Both static and dynamic behaviors are examined. In the isotropic liquid phase, the bond orientational correlation length 6…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
A robust, simple and fast procedure for the calculation of uncertainties in relative static dielectric permittivity ($\varepsilon_s$) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded…
A new mesoscale mechanical model, describing elastic interactions in carbon nanotubes (CNT) and other nanofilaments, is proposed. Functional form of the developed model is based on enhanced vector model (EVM) that describes basic types of…
The binary Voronoi mixture is a fluid model whose interactions are local and many-body. Here we perform molecular-dynamics (MD) simulations of an equimolar mixture that is weakly polydisperse and additive. For the first time we study the…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and…
Traditional stochastic modeling of reactive systems limits the domain of applicability of the associated path thermodynamics to systems involving a single elementary reaction at the origin of each observed change in composition. An…
Dense or glassy active matter, as a result of its remarkable resemblance to passive glass-forming materials, is enjoying increasing scientific interest. To better grasp the subtle effect of active motion on the process of vitrification, a…
The equations of motion for the density modes of a fluid, derived from Newton's equations, are written as a linear generalized Langevin equation. The constraint imposed by the fluctuation-dissipation theorem is used to derive an exact form…
We investigate the tagged-particle motion in a strongly interacting quasi-confined liquid using periodic boundary conditions along the confining direction. Within a mode-coupling theory of the glass transition (MCT) we calculate the…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
Recent proposals towards non-local thermoelectric voltage-based thermometry, in the conventional dual quantum dot set-up, demand an asymmetric step-like system-to-reservoir coupling around the ground states for optimal operation (Physica E,…
We derive a mode-coupling theory for the slow dynamics of fluids confined in disordered porous media represented by spherical particles randomly placed in space. Its equations display the usual nonlinear structure met in this theoretical…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
In this set of lecture notes we review the mode-coupling theory of the glass transition from several perspectives. First, we derive mode-coupling equations for the description of density fluctuations from microscopic considerations with the…
We derive the Mode Coupling Theory (MCT) of the glass transition as a Landau theory, formulated as an expansion of the exact dynamical equations in the difference between the correlation function and its plateau value. This sheds light on…
Mode-mode coupling theory is presented for the resonant pumping via dynamical tunneling processes in a deformed microcavity. From the steady-state solution of the coupled differential equations of chaotic modes and a high-Q regular mode,…