Related papers: Double lattice potential for molecular dynamics si…
Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…
Compact lattice Quantum Electrodynamics is a complex quantum field theory with dynamical gauge and matter fields and it has similarities with Quantum Chromodynamics, in particular asymptotic freedom and confinement. We consider a…
The need to use a short time step is a key limit on the speed of molecular dynamics (MD) simulations. Simulations governed by classical potentials are often accelerated by using a multiple-time-step (MTS) integrator that evaluates certain…
We investigate the phase structure of two-color QCD at both real and imaginary chemical potentials mu, performing lattice simulations and analyzing the data with the Polyakov-loop extended Nambu--Jona-Lasinio (PNJL) model. Lattice QCD…
Systems of soft-core particles interacting via a two-scale potential are studied. The potential is responsible for peaks in the structure factor of the liquid state at two different but comparable length scales, and a similar bimodal…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
We compare higher moments of baryon numbers measured at the RHIC heavy ion collision experiments with those by the lattice QCD calculations. We employ the canonical approach, in which we can access the real chemical potential regions…
We provide microscopic diagrammatic derivations of the Molecular Coherent Potential Approximation (MCA) and Dynamical Cluster Approximation (DCA) and show that both are Phi-derivable. The MCA (DCA) maps the lattice onto a self-consistently…
It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon using classical or ab initio molecular-dynamics (MD)…
We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
This article present the double-periodical lattice made of infinite elastic fibers that withstand bending and tension. The model describes the elastic properties of flat periodic structure. With this model the behavior of a two-dimensional…
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…
We discuss a mapping of lattice QED with two flavors and a chemical potential to dual variables, which are surfaces for the gauge fields and loops for the fermions. The gauge fields are completely dualized and the corresponding dual…
In nearly free electron theory the imposition of a periodic electrostatic potential on free electrons creates the bandstructure of a material, determined by the crystal lattice spacing and geometry. Imposing an artificially designed…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
We propose a mathematical description of crystal structure: underlying translational periodicity together with the distinct atomic positions up to the symmetry operations in the unit cell. It is consistent with the international table of…
So far, several transition metal dichalcogenides (TMDCs) based two-dimensional (2D) topological insulators (TIs) have been discovered, all of them based on a tetragonal lattice. However, in 2D crystals, the hexagonal rather than the…
We present a quantitative analysis of the microscopic Dirac spectrum which is complex in the presence of a non-vanishing quark chemical potential. Data from quenched SU(3) lattice simulations for different volumes V and small values of the…
The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…