Related papers: Environment Dependent Interatomic Potential for Bu…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
We develop an analytic and environment-dependent interatomic potential for the overlap repulsion in solid argon, based on an approximate treatment of the non-orthogonal Tight-Binding theory for the closed-shell systems. The present model…
Two-dimensional moire superlattices have recently emerged as a fertile ground for creating novel electronic phases of matter with unprecedented control. Despite intensive efforts, theoretical investigation of correlated moire systems has…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
A new formalism to calculate electronic states of vacancies in diamond has been developed using many-body techniques.This model is based on prevoius molecular models but does not use configuration interaction and molecular orbital…
Electron dynamics in the bulk and at the surface of solid materials are well known to play a key role in a variety of physical and chemical phenomena. In this article we describe the main aspects of the interaction of low-energy electrons…
Accurately describing many-body effects in multi-orbital systems remains a major challenge in theoretical condensed matter physics. At present, there is a significant methodological gap between the numerical tools used in ab initio…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
Intermetallics, which encompass a wide range of compounds, often exhibit similar or closely related crystal structures, resulting in various intermetallic systems with structurally derivative phases. This study examines the hypothesis that…
The interplay among Coulomb interaction, electron-phonon coupling, and phonon-phonon coupling has a significant impact on the low-energy behavior of three-dimensional type-I tilted Dirac semimetals. To investigate this phenomenon, we…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
At the limit of an infinite confinement strength $\omega$, the ground state of a system that comprises two fermions or bosons in a harmonic confinement interacting through the Fermi--Huang pseudopotential remains strongly correlated. A…
We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of $\pi$-conjugated organic molecules. The model utilizes…
We are concerned with few-particle correlations in a fermionic system at finite temperature and density. Within the many-body Green functions formalism the description of correlations is provided by the Dyson equation approach that leads to…
The constituent quark model based on a hypercentral approach takes into account three-body force effects and standard two-body potential contributions. The quark potential contains a hypercentral interaction, to which a hyperfine term is…
The dynamics of strongly interacting trapped dilute Fermi gases (dilute in the sense that the range of interatomic potential is small compared with inter-particle spacing) is investigated in a single-equation approach to the time-dependent…
In the paper a self-consistent theoretical description of the lattice and magnetic properties of a model system with magnetoelastic interaction is presented. The dependence of magnetic exchange integrals on the distance between interacting…
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and…