Related papers: Transferable Potential Function for Flexible H$_2$…
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
A systematic description of multipole degrees of freedom is discussed on the basis of the Stevens' operator-equivalent technique. The generalized Stevens' multiplicative factors are derived for all of the electric and the magnetic…
We present a beyond mean-field study of clusters and molecular structures in low-spin states of $^{20}$Ne with a multireference relativistic energy density functional, where the dynamical correlation effects of symmetry restoration and…
It is shown that $f$-electron multipole is naturally defined as spin-charge one-electron density operator in the second-quantized form with the use of tensor operator on the analogy of multipole expansion of electromagnetic potential from…
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT…
Natural optical activity is the paradigmatic example of an effect originating in the weak spatial inhomogeneity of the electromagnetic field on the atomic scale. In molecules, such effects are well described by the multipole theory of…
Estimates of the exchange interaction parameter (J) between electronic magnetic momenta residing in the d-shells of several divalent first row transition metal ions, and those residing on the [TCNE]$^-$. anion-radicals (TCNE =…
Based on a simplest molecular orbital theory of H$_{2}^{+}$, a three-parameter model potential function is proposed to describe ground-state diatomic systems with closed-shell and/or S-type valence-shell constituents over a significantly…
The paper presents the multipole expansion for the electron-nucleus scattering cross section at high energies within the framework of the unified electroweak theory. The electroweak currents of the nucleus are expanded into the simple…
Deterministic control of excitonic properties is key to advancing nanoscale optoelectronic and quantum technologies and to understanding diverse physical, optical, chemical, and biological phenomena. At the molecular scale, these properties…
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…
Canonical ensemble molecular dynamics simulations of liquid methanol, modeled using a rigid-body, pair-additive potential, are used to compute static distributions and temporal correlations of tagged molecule potential energies as a means…
Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
We present an all-electron study of the dynamical density-response function of hexagonal close-packed transition metals Sc and Ti. We elucidate various aspects of the interplay between the crystal structure and the electron dynamics by…
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for…
Radiative capture in the 4He3H and 4He3He channels are considered for the 7Li and 7Be nuclei. The analysis is based on the corresponding two-cluster models. The potentials of cluster interaction include forbidden states and are made to be…