Related papers: Choosing a density functional for static molecular…
Applied magnetic fields can couple to atomic displacements via generalized Lorentz forces, which are commonly expressed as gyromagnetic $g$ factors. We develop an efficient first-principles methodology based on density-functional…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
An optical method is suggested to determine the concentration of two-dimensional electrons in modulation-doped quantum wells at low and moderate electron densities between 10^{9} and 2x10^{11} cm^{-2}. The method is based on an analysis of…
We study the density-density response function of a collection of charged massive Dirac particles and present analytical expressions for the dynamical polarization function in one, two and three dimensions. The polarization function is then…
In this work, analytical formulas for the static multipole polarizabilities of hydrogen-like ions are derived by using the analytical wave functions and the reduced Green function and by applying a numerical fitting procedure. Our results…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
Differential cross sections and analyzing powers for elastic scattering from, and for inelastic proton scattering to a set of $2^+_1$ states in, ${}^{12}$C, ${}^{20}$Ne, ${}^{24}$Mg, ${}^{28}$Si and ${}^{40}$Ca, and for a set of energies…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
First-order electric dipole response functions are implemented for cavity quantum electrodynamics (QED) generalizations of Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) in order to assess the degree to which static…
Polymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across medicine, consumer products, and energy…
Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from…
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock…
We introduce a theoretical model to scrutinize the conductivity of small polarons in one-dimensional disordered systems, focusing on two crucial --as will be demonstrated-- factors: the density of states and the spatial extent of the…
We construct a class of periodic tilings of the plane, which corresponds to toroidal arrangements of trivalent atoms, with pentagonal, hexagonal and heptagonal rings. Each tiling is characterized by a set of four integers and determines a…
Spontaneous polarization is essential for ferroelectric functionality in non-centrosymmetric crystals. High-integration-density ferroelectric devices require the stabilization of ferroelectric polarization in small volumes. Here,…
Recently, Trepte et al. [J. Chem. Phys., vol. 155, 2021] pointed out the importance of analyzing dipole moments in the Fermi-L\"owdin orbital (FLO) self-interaction correction (SIC) for cyclic, planar molecules. In this manuscript, the…
The static dipole polarizabilities of group 11 elements (Cu, Ag, and Au) are computed using the relativistic coupled-cluster method with single, double, and perturbative triple excitations. Three types of relativistic effects on dipole…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…