相关论文: Effective potentials for quasicrystals from ab-ini…

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…

We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…

Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…

The pseudopotentials of particle interaction of astrongly coupled semiclassical plasma, taking into account bothquantum-mechanical effects of diffraction at short distances andalso screening field effects at large distances are obtained.…

The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…

Commensurability is of paramount importance in numerous strongly interacting electronic systems. In the Fractional Quantum Hall effect, a rich cascade of increasingly narrow plateaux appear at larger denominator filling fractions. Rich…

Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…

We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochastic…

Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…

We have investigated the spectra of light-heavy quarkonia with the use of a quantum-chromodynamic potential model which is similar to that used earlier for the heavy quarkonia. An essential feature of our treatment is the inclusion of the…

We describe a way to obtain a two-dimensional quasiperiodic tiling with eight-fold symmetry using cold atoms. A series of such optical tilings, related by scale transformations, is obtained for a series of specific values of the chemical…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…

Optimal elemental configuration search in crystal is a crucial task to discovering industrially important materials such as lithium-ion battery cathodes. In this paper we present application of quantum approximate optimization algorithm,…

We develop a formulation of the coherent potential approximation (CPA) on the basis of the Wannier representation to develop a computationally efficient method for the treatment of homogeneous random alloys that is independent on the…

A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

An effective description for spherical nanoparticles in a fluid of point particles is presented. The points inside the nanoparticles and the point particles are assumed to interact via spherically symmetric additive pair potentials, while…

We present a technique to represent anisotropic heavy-quark potentials as effective potentials. This involves employing an effective screening mass linked to the quantum numbers $l$ and $m$ of a specific state. Our approach utilizes the…

We investigate a quasicontinuum method by means of analytical tools. More precisely, we compare a discrete-to-continuum analysis of an atomistic one-dimensional model problem with a corresponding quasicontinuum model. We consider next and…