Related papers: A many-body interatomic potential for ionic system…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
Considering the interactions of two arbitrary particles, we obtain an internal energy expression of the complex system having long-range interactions. Based on the postulate of "equal-probability principle" for all microstates, the…
The thermodynamics of a homogeneous dilute Bose gas with an arbitrary strong repulsion between particles is investigated on the basis of the exact relation connecting the pair correlation function with the in-medium pair wave functions and…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
In this letter, we study bosonic atoms at large scattering lengths using a variational method where the condensation amplitude is a variational parameter. We further examine momentum distribution functions, chemical potentials and speed of…
Melting of MgO was studied using a multicanonical ensemble method combined with a first-principles calculation. This approach has been successively performed by using a rather simple functional form for a model inter-atomic potential that…
We focus on finding a coarse grained description able to reproduce the thermodynamic behavior of a molecular system by using mesoparticles representing several molecules. Interactions between mesoparticles are modelled by an interparticle…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamical…
MgO is an abundant mineral in the rocky mantle of terrestrial planets, but its melting behaviors remain enigmatic. Here we introduce a simple theoretical model to investigate the B1-liquid transition of MgO up to 370 GPa. Vibrational free…
We present two methods for characterization of motional-mode configurations that are generally applicable to the weak and strong-binding limit of single or multiple trapped atomic ions. Our methods are essential to realize control of the…
We present numerically exact energy estimates for two-dimensional electrons in a parabolic confinement. By application of an extension of the recently introduced many-body diffusion algorithm, the ground-state energies are simulated very…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
A charged particle in a magnetic field possesses discrete energy levels associated with particle rotation around the field lines. A bound complex of particles with a nonzero net charge possesses an analogous levels associated with its…
This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from…
Evidence suggests that the transport rate of a passive particle at long timescales is enhanced due to interactions with the surrounding active ones in a size- and composition-dependent manner. Using a system of particles with different…
For calculating low-energy properties of a dilute gas of atoms interacting via a Feshbach resonance, we develop an effective theory in which the parameters that enter are an atom-molecule coupling strength and the magnetic moment of the…
The length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use of machine learning algorithms to develop…
The challenging question on possible plasmon type excitations in finite ionic systems is discussed. The related theoretical model is formulated and developed in order to describe surface and volume plasmons of ion liquid in finite…
The term "long-range interactions" refers to electrostatic and magnetostatic potential energies between atoms and molecules with mutual distances ranging from a few tens to a few hundreds Bohr radii. The involved energies are much smaller…