Related papers: Chemical ordering beyond the superstructure in lon…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
We conduct a numerical investigation of structural order in the shifted-force Lennard-Jones system by calculating metrics of translational and bond-orientational order along various paths in the phase diagram covering equilibrium solid,…
Many methods for computing electronic correlation effects at finite temperature are related to many-body perturbation theory in the grand-canonical ensemble. In most applications, however, the average number of electrons is known rather…
Quantum entanglement is a particularly useful characterization of topological orders which lack conventional order parameters. In this work, we study the entanglement in topologically ordered states between two arbitrary spatial regions,…
We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…
This paper focuses on systems of nonlinear second-order stochastic differential equations with multi-scales. The motivation for our study stems from mathematical physics and statistical mechanics, for examples, Langevin dynamics and…
In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neighbouring coordination segments in a given system such that…
Predictive high-fidelity finite element simulations of human cardiac mechanics co\-mmon\-ly require a large number of structural degrees of freedom. Additionally, these models are often coupled with lumped-parameter models of hemodynamics.…
Three-parametric Lenard-Jones and Morse interatomic potentials are the simplest ones, which that can be used to obtain thermophysical properties of the liquid and solid substances. Upon adjusting the model parameters to real substance…
The stability of antiferromagnetic long-range order against quenched disorder is considered. A simple model of an antiferromagnet with a spatially varying Neel temperature is shown to possess a nontrivial fixed point corresponding to…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
We consider various incommensurate (IC) order parameters for electrons on a square lattice which reduce to $d_{x^2-y^2}$-density wave (DDW) order when the ordering wavevector ${\bf Q}\to (\pi,\pi)$. We describe the associated charge and…
We investigate the nature of quantum entanglement in long-range orders and spontaneous symmetry breaking. It is shown that diminishing of entanglement between the condensate mode and the rest of the system underlies off-diagonal long-range…
A new notion is introduced of matrix order indices which relate the matrix norm and its trace. These indices can be defined for any given matrix. They are especially important for matrices describing many-body systems, equilibrium as well…
We model two-dimensional crystals by a configuration space in which every admissible configuration is a hard disk configuration and a perturbed version of some triangular lattice with side length one. In this model we show that, under the…
In the present paper, we have studied atomic structure of nitrogenous austenite. High precision ab-initio calculation was utilized for the calculation of the pair potentials of interatomic interactions N-N in FCC Fe lattice. These…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…