Related papers: Development of a Kohn-Sham like potential in the S…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
In this paper, we investigate the heavy quark potential in some holographic QCD models. The calculation relies on a modified renormalization scheme mentioned in a previous work of Albacete et al. After studying the heavy quark potential in…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
The effect of a local shear transformation on plastic deformation of a three-dimensional amorphous solid is studied using molecular dynamics simulations. We consider a spherical inclusion, which is gradually transformed into an ellipsoid of…
It is shown that the operator methods of supersymmetric quantum mechanics and the concept of shape invariance can profitably be used to derive properties of spherical harmonics in a simple way. The same operator techniques can also be…
We present a protocol based on the interplay between superradiance and superabsorption to achieve the coherent deflection of an atomic sample due to the momentum transfer from the atoms to a cavity field. The coherent character of this…
Self-similar solutions of the coherent diffusion equation are derived and measured. The set of real similarity solutions is generalized by the introduction of a nonuniform phase surface, based on the elegant Gaussian modes of optical…
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-interaction-corrected exchange potential, as obtained from…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
For problems relating to fracture, a consistent embedding of a quantum (QM) domain in its classical (CM) environment requires that the classical system should yield the same structure and elastic properties as the QM domain for states near…
We introduce a finite-range pseudopotential built as an expansion in derivatives up to next-to-next-to-next-to-leading order (N$^3$LO) and we calculate the corresponding nonlocal energy density functional (EDF). The coupling constants of…
The purpose of this paper is to establish meromorphy properties of the partial scattering amplitude T(lambda,k) associated with physically relevant classes N_{w,alpha}^gamma of nonlocal potentials in corresponding domains…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
Self-similar, spherically symmetric cosmological models with a perfect fluid and a scalar field with an exponential potential are investigated. New variables are defined which lead to a compact state space, and dynamical systems methods are…
Combination of a construction of unambiguous quantum conditions out of the conventional one and a simultaneous quantization of the positions, momenta, angular momenta and Hamiltonian leads to the geometric potential given by the so-called…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…
Ongoing experimental efforts to measure with unprecedented precision electron-capture probabilities challenges the current theoretical models. The short range of the weak interaction necessitates an accurate description of the atomic…