Related papers: General Time-Dependent Configuration-Interaction S…
A Poisson-Fermi model is proposed for calculating activity coefficients of single ions in strong electrolyte solutions based on the experimental Born radii and hydration shells of ions in aqueous solutions. The steric effect of water…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…
In this paper we use an O(N)-invariant scalar field of unbroken symmetry to investigate whether an interacting quantum field at the next-to-leading order Large $N$ approximation may show signs of thermalization. We develop the closed…
In this paper we propose some Hamiltonian characterizing the interaction of the two-level atom and both the single radiation mode and external field, which might be a generalization of that of Sch{\"o}n and Cirac (quant-ph/0212068). We…
Phase field modelling offers an extremely general framework to predict microstructural evolutions in complex systems. However, its computational implementation requires a discretisation scheme with a grid spacing small enough to preserve…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present…
An application of the ideas of the inertial confinement fusion process in the case of particles interacting at high energy is investigated. A possibility of the gas-liquid transition in the gas is considered using different approaches. In…
The initial stages of relativistic heavy ion collisions are studied numerically in the framework of a 2+1 dimensional classical Yang-Mills theory. We calculate the energy and number densities and momentum spectra of the produced gluons. The…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
Fluid-structure interaction models involve parameters that describe the solid and the fluid behavior. In simulations, there often is a need to vary these parameters to examine the behavior of a fluid-structure interaction model for…
We consider the ionisation of atomic hydrogen by a strong infrared field. We extend and study in more depth an existing semi-analytical model. Starting from the time-dependent Schroedinger equation in momentum space and in the velocity…
Here the ionization and high harmonic generation in Hydrogen and Helium by using quantum (hydrodynamic) trajectories is analyzed theoretically. The quantum trajectories allow a self-contained treatment of the electron exchange and…
We used a thermodynamic integration scheme, which is specifically designed for disordered systems, to compute the interfacial free energy of the solid-liquid interface in the hard-sphere model. We separated the bulk contribution to the…
We consider trasfer-ionization in collisions of fast (3.6 -- 11 MeV/u) protons, alpha-particles and lithium nuclei with helium atoms. There are just a few basic mechanisms contributing to this process which can be grouped into correlated…
We study the effects of interatomic interactions on the quantum dynamics of a dense, nanoscale, atomic ensemble driven by a strong electromagnetic field. We use a self-consistent, mean-field technique based on the pseudo-spectral…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
Binding energy of heavy atoms is estimated by means of the Thomas-Fermi model, giant dipole oscillation are highlighted and ionization is discussed.
We use coherent states as trial states for a variational approach to study a system of a finite number of three-level atoms interacting in a dipolar approximation with a one-mode electromagnetic field. The atoms are treated as…