Related papers: A many-body interatomic potential for ionic system…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
In this paper, we consider the field model for complex ionic fluids with an energy variational structure, and analyze the well-posedness to this model with regularized kernels. Furthermore, we deduce the estimate of the maximal density…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
Universal low-energy properties are studied for three identical bosons confined in two dimensions. The short-range pair-wise interaction in the low-energy limit is described by means of the boundary condition model. The wave function is…
The pattern of radiation energy deposition in substances at the microscopic level of lattice, molecule size, or the cell's nucleus is not uniform. The energy of radiation is transferred to the substance medium in the form of discrete,…
The asymptotic form of the energy density for a gas of particles surrounding a sphere of mass $M$ and radius $R$ is studied using Einstein's equations. It is shown that if the pressure of the gas $p$ varies linearly with the energy density…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
Characterizing ion adsorption and diffusion in porous carbons is essential to understand the performance of such materials in a range of key technologies such as energy storage and capacitive deionisation. Nuclear Magnetic Resonance (NMR)…
An imaging system for measuring the spatial distribtion of charged particle tracks in a low-pressure gas is presented. The method is based on an optically read out time projection chamber. Results of experiments with fast heavy ions are…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent…
Parameters of a high frequency capacitive discharge in argon in axially symmetric chambers of different geometries are studied in experiments and by means of two-dimensional kinetic modeling by the Particle-in-Cell method. It is…
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
By making use of the Green function concept of quantization of the electromagnetic field in Kramers--Kronig consistent media, a rigorous quantum mechanical derivation of the rate of intermolecular energy transfer in the presence of…
Universal properties of mass-imbalanced three-body systems in 2D are studied using zero-range interactions in momentum space. The dependence of the three-particle binding energy on the parameters (masses and two-body energies) is highly…
The physical processes that control the partition of released magnetic energy between electrons and ions during reconnection is explored through particle-in-cell simulations and analytical techniques. We demonstrate that the development of…