Related papers: Simulation electronic thermes of two atoms molecul…
Simulation models often have parameters as input and return outputs to understand the behavior of complex systems. Calibration is the process of estimating the values of the parameters in a simulation model in light of observed data from…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
We use a recently developed version of the configuration method for open shells to study electronic structure of erbium and fermium atoms. We calculate excitation energies of odd states connected to the even ground state by electric dipole…
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…
In Starrett and Saumon [Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and ionic structures of warm and hot dense matter was described and validated. In that model the electronic structure of one "atom" in a…
-We have performed a new efficient method to calculate numerically the transport coefficients at high temperature. The collision theory was treated to study singularities that occur when evaluating the collision cross section. The transport…
The paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites on eleven regular space filling tessellations. First, significant contributions of different parameters, which play an…
We discuss the current status of a computational approach which allows to evaluate the dielectric matrix, and hence electronic excitations like optical properties, including local field and excitonic effects. We introduce a recent numerical…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
We calculate the equation of state of asymmetric nuclear matter at finite temperature based on chiral effective field theory interactions to next-to-next-to-next-to-leading order. Our results assess the theoretical uncertainties from the…
We use the density matrix formalism in order to calculate the energy level shifts, in second order on interaction, of an atom in the presence of a perfectly conducting wall in the dipole approximation. The thermal corrections are also…
The dipole approximation is employed to describe interactions between atoms and radiation. It essentially consists of neglecting the spatial variation of the external field over the atom. Heuristically, this is justified by arguing that the…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
A nonperturbative correction to the thermal nucleation rate of critical bubbles in a first order phase transition is estimated. The correction originates from large-amplitude fluctuations which may be present before the transition occurs.…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
We present a novel form of relativistic quantum mechanics and demonstrate how to solve it using a recently derived unitary perturbation theory, within partial wave analysis. The theory is tested on a relativistic problem, with two spinless,…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…