Related papers: Hole Localization in Molecular Crystals From Hybri…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
Acceptor-bound holes in oxides often localize asymmetrically at one out of several equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry-broken polaronic hole-localization in oxides, standard local density…
When an excess charge carrier is added to a semiconducting polymer chain, it is well known that the carrier may self-trap into a polaronic state accompanied by a bond length adjustment pattern. A different mechanism of self-localization is…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
We theoretically show how two impurity defects in a crystalline structure can be entangled through coupling with the crystal. We demonstrate this with a harmonic chain of trapped ions in which two ions of a different species are embedded.…
The nuclear spin-mediated quantum relaxation of ensembles of tunneling magnetic molecules causes a 'hole' to appear in the distribution of internal fields in the system. The form of this hole, and its time evolution, are studied using Monte…
The universal mechanism of trapping and localization of sufficiently slow-speed particles by a potential well deepening with time is established on the basis of fundamental relations of classical mechanics. Such wells may be created for a…
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very…
Optical tweezers have become a powerful tool for measuring parameters of microscale and nanoscale local environments. Motion of particles within optical tweezer traps established itself as a probe for local viscosity, temperature as well as…
Inspired by recent experiments and simulations on pattern formation in biomolecules by optical tweezers, a theoretical description based on reference interaction site model (RISM) integral equation method is developed to calculate the…
Accurate predictions of thermo-mechanically coupled process in metals can lead to a reduction of cost and an increase of productivity in manufacturing processes such as forming. For modeling these coupled processes with the finite element…
We analyse nonequilibrium phase transitions in microcavity polariton condensates trapped in optically induced annular potentials. We develop an analytic model for annular optical traps, which gives an intuitive interpretation for recent…
We demonstrate loading of SrF molecules into an optical dipole trap (ODT) via in-trap $\Lambda$-cooling. We find that this cooling can be optimized by a proper choice of relative ODT and $\Lambda$ beam polarizations. In this optimized…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
The orientation-dependent strong-field ionization of CO molecules is investigated using the fully propagated three-dimensional time-dependent Hartree-Fock theory. The full ionization results are in good agreement with recent experiments.…
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case,…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea is to construct an approximately…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…