Related papers: Transferable Potential Function for Flexible H$_2$…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
Alpha($^{4}$He)-cluster models have often been used to describe light nuclei. Towards the application to multi-cluster systems involving heavy clusters, we study the relative wave functions of the $\alpha+^{16}$O and $\alpha+^{40}$Ca…
Solitons in liquid crystals are spatially localised stable configuration of the liquid crystal orientational order parameter that exhibit emergent particle-like properties such as mutual interaction, translational motion and reconfigurable…
The theory of heavy ion single charge exchange reactions is reformulated. In momentum space the reaction amplitude factorizes into a product of projectile and target transition form factors, folded with the nucleon-nucleon isovector…
Charge exchange (CE) reactions offer a major opportunity to excite nuclear isovector modes, providing clues about the nuclear interaction in the medium. Moreover, double charge exchange (DCE) reactions are proving to be a tempting tool to…
We propose a new theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an…
The second moment of the sublevels within the initial state | \alpha SLJ > which constitutes a natural and adequate measure of the crystal-field (CF) effect can be redefined as sigma^{2}=1/(2J+1)\sum_{k} S_{k}^{2} A_{k}^{2}, where…
Peculiarities of interparticle interactions between methanol molecules in the methanol vapor are investigated. The bare potential is considered as a sum of repulsive, dispersive and electrostatic forces. It is supposed that H-bond is of…
Electric quadrupole strength functions have been deduced from averages of a large number of $E2$ transition strengths calculated within the shell model for the nuclides $^{94}$Mo and $^{95}$Mo. These strength functions are at variance with…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Magnetic dipole strength functions have been deduced from averages of a large number of $M1$ transition strengths calculated within the shell model for the nuclides $^{90}$Zr, $^{94}$Mo, $^{95}$Mo, and $^{96}$Mo. An enhancement of $M1$…
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…
We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…
The expansion of an isolated hot spherical nucleus with excitation energy and its caloric curve are studied in a thermodynamic model with the SkM* force as the nuclear effective two-body interaction. The calculated results are shown to…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
The charge-exchange spin-dipole (SD) excitations for both $(p,n)$ and $(n,p)$ channels in $^{16}$O are investigated in the fully self-consistent random phase approximation based on the covariant density functional theory. The fine structure…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
Memory effects are essential for dynamics of condensed materials and are responsible for non-exponential relaxation of correlation functions of dynamic variables through the memory function. Memory functions of dipole rotations for polar…