Related papers: Double lattice potential for molecular dynamics si…
We present a review on the study of metastable silicon, primarily focusing mainly on the aspects of liquid-liquid transition, critical point and phase behaviour, structural and dynamic properties of liquid phase as well as crystal…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
The paradigm of electrons interacting with a periodic lattice potential is central to solid-state physics. Semiconductor heterostructures and ultracold neutral atomic lattices capture many of the essential properties of 1D electronic…
A finite-deformation crystal-elasticity membrane model for Transition Metal Dichalcogenide (TMD) monolayers is presented. Monolayer TMDs are multi-atom-thick two-dimensional (2D) crystalline membranes having atoms arranged in three parallel…
The ability to manipulate polar entities with multiple external fields opens exciting possibilities for emerging functionalities and novel applications in spin systems, photonics, metamaterials, and soft matter. Liquid crystals (LCs),…
Quantum magnets provide the simplest example of strongly interacting quantum matter, yet they continue to resist a comprehensive understanding above one spatial dimension (1D). In 1D, a key ingredient to progress is Luttinger liquid theory…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…
It is shown that a minimum realization of the dynamical mean-field theory (DMFT) can be achieved by mapping a correlated lattice model onto an impurity model in which the impurity is coupled to an uncorrelated bath that consists of a single…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
Titanium MXenes are two-dimensional inorganic structures composed of titanium and carbon or nitrogen elements, with distinctive electronic, thermal and mechanical properties. Despite the extensive experimental investigation, there is a…
Interatomic coulombic decay (ICD) is a relaxation process induced by electronic correlation. In this work we study the ICD process in a two coupled Quantum wells (QWs) nano-structure. We study a simple one-dimensional effective potential…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
We investigate tunneling properties of a bound pair of Fermi atoms in an optical lattice, comparing with results obtained in an attractive Hubbard model. In the strong coupling regime of the Hubbard model, it has been predicted that the…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
The Embedded-Atom Model (EAM) provides a phenomenological description of atomic arrangements in metallic systems. It consists of a configurational energy depending on atomic positions and featuring the interplay of two-body atomic…
We present our ongoing work on two-dimensional maximally supersymmetric Yang-Mills (2D MSYM) theory using lattice techniques. The continuum theory is obtained from the dimensional reduction of four-dimensional ${\mathcal N} = 4$…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
The Letter by N. Y. Yao et. al. [1,2] presents three models for realizing a many-body localized discrete time-crystal (MBL DTC): a short-ranged model [1], its revised version [2], as well as a long-range model of a trapped ion experiment…
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…
A parallel implementation of coupled spin-lattice dynamics in the LAMMPS molecular dynamics package is presented. The equations of motion for both spin only and coupled spin-lattice dynamics are first reviewed, including a detailed account…