Related papers: Transferable Potential Function for Flexible H$_2$…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
Using molecular dynamics simulations we compute the elastic constants of ice I$_h$ for a set of 8 frequently used semi-empirical potentials for water, namely the rigid-molecule SPC/E, TIP4P, TIP4P2005, TIP4P/Ice and TIP5P models, the…
The electrostatic potential profile of a spherical soft particle is derived by solving the Poisson-Boltzmann equations on a spherical system both numerically and analytically. The soft particle is assumed to consist of an ion-permeable…
Octupole deformations and related collective excitations are analyzed using the framework of nuclear density functional theory. Axially-symmetric quadrupole-octupole constrained self-consistent mean-field (SCMF) calculations with a choice…
In this study, we show that any system consisting of magnetic dipoles forming ordered or disordered configurations can be simplified to a form mathematically equivalent to a system consisting of two magnetic dipoles. It is shown that the…
For study of dipole excitations, a new method of variation after $K$-projection in the framework of antisymmetrized molecular dynamics (AMD) with the deformation $\beta$ constraint was proposed. The method was applied to $^{10}$Be and…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
The complex optical potential and inelastic form factor given by the folding model for the $\alpha+^{12}$C scattering are used to calculate the ($\alpha,\alpha'$) cross sections for the known isoscalar states of $^{12}$C in an elaborate…
In the framework of the Model of the Stochastic Vacuum elastic hadron-hadron scattering, photo- and electroproduction of vectormesons and also F_2(Q^2) can be well described at center of mass energy approximately 20 GeV. The scattering…
The multiferroics are the materials, where single cell of a magnetically order crystal forms an electric dipole moment. We derive equation for the evolution of the macroscopic density of the electric dipole moment (polarization of the…
We report the first implementation of the frequency-dependent electric dipole-electric dipole polarizability for 1D periodic systems computed with the coupled cluster with single and double excitations (CCSD) method with periodic boundary…
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. \.Zuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. {\bf…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
In this work, we examine critically the relation between orbital magnetic dipole (scissors mode) strength and quadrupole deformation properties. Assuming a simple K=0 ground state band in an even-even nucleus, the quantities Q(2^+_1) (i.e.,…
The experimental data on elastic and inelastic scattering of 270 MeV 3He particles to several low lying states in 90Zr, 116Sn and 208Pb are analyzed within the double folding model (DFM). Fermi density distribution (FDD) of target nuclei is…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole--quadrupole and dipole--octupole terms. All main…
The reaction mechanisms of the two-neutron transfer reaction $^{12}$C($^6$He,$^4$He) have been studied at 30 MeV at the TRIUMF ISAC-II facility using the SHARC charged-particle detector array. Optical potential parameters have been…
Metallic nanoparticles embedded in stimuli-responsive polymers can be regarded as nanoreactors since their catalytic activity can be changed within wide limits: the physicochemical properties of the polymer network can be tuned and switched…