Related papers: A many-body interatomic potential for ionic system…
Using a fast and accurate neural network potential we are able to systematically explore the energy landscape of large unit cells of bulk magnesium oxide with the minima hopping method. The potential is trained with a focus on the…
Making use of a simple unitary transformation we change the hamiltonian of a particle coupled to an one dimensional gas of bosons or fermions to a new form from which the many body degrees of freedom can be easily traced out. The effective…
We have proposed an efficient parameterization method for a recent variant of the Gay-Berne potential for dissimilar and biaxial particles and demonstrated it for a set of small organic molecules. Compared to the previously proposed…
Resonance is a general phenomenon which can happen in classic or quantum systems. An unbound many-body quantum system can undergo a self-resonant process. It has long been a challenge how to describe unbound many-body quantum systems in…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
Large molecules have complex potential-energy surfaces with many local minima. They exhibit multiple stereo-isomers, even at very low temperatures. In this paper we discuss the different approaches for the manipulation of the motion of…
Recent work has shown that the many-body expansion of the interaction energy can effectively be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and…
We consider the ground states of binary atomic boson-boson and fermion-fermion mixtures confined in one-dimensional box potentials by simulating the systems using few-body models with delta-function interactions and many-body models with…
A system of interacting Brownian particles subject to short-range repulsive potentials is considered. A continuum description in the form of a nonlinear diffusion equation is derived systematically in the dilute limit using the method of…
The response of the system, consisting of two kinds of opposite-charged fermions and their bound states (hydrogen-like atoms), to the perturbation by the external electromagnetic field in low particle kinetic energies region is studied.…
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
Short-wavelength repulsive potentials for quantum gases allow to realize new systems and to study new phenomena. Here we report the realization of repulsive optical potentials for dysprosium atoms in the blue region of the spectrum, at…
We study the dynamics of ionic liquids in a thin slit pore geometry. Beginning with the classical and dynamic density functional theories for systems of charged hard spheres, an asymptotic procedure leads to a simplified model which…
A new ab initio interaction potential for the electronic ground state of the argon dimer has been developed. The new potential uses previously calculated accurate Born--Oppenheimer potential while significantly improving the description of…
We revisit a model in which the ionization energy of a metal particle is associated with the work done by the image charge force in moving the electron from infinity to a small cut-off distance just outside the surface. We show that this…
Metal-oxide sensors are widely used due to their sensitivities to different types of gaseous, and these sensors are suitable for long-term applications, even in the presence of corrosive environments. However, the microscopic mechanisms…
Proposed is system of consistent mathematical models describing physical laws of a system of energy emitting bodies in dynamics, relativity and nuclear physics. It is shown the use of developed models for the description of systems,…