Related papers: Modelling charge self-trapping in wide-gap dielect…
We show that lightly doped holes will be self-trapped in an antiferromagnetic spin background at low-temperatures, resulting in a spontaneous translational symmetry breaking. The underlying Mott physics is responsible for such novel…
We investigate the formation of self-trapped holes (STH) in three prototypical perovskites (SrTiO3, BaTiO3, PbTiO3) using a combination of density functional theory (DFT) calculations with local potentials and hybrid functionals. First we…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consistent with the perturbed-chain SAFT (PC-SAFT) equation of…
Bosonic condensation of microcavity polaritons is accompanied by their relaxation from the ensemble of excited states into a single quantum state. The excess of energy is transferred to the crystal lattice that eventually involves heating…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
We consider a condensate of exciton-polaritons in a diluted magnetic semiconductor microcavity. Such system may exhibit magnetic self-trapping in the case of sufficiently strong coupling between polaritons and magnetic ions embedded in the…
We use excited-state quantum chemistry techniques to investigate the intraband absorption of doped semiconductor nanoparticles as a function of doping density, nanoparticle radius, and material properties. The excess electrons are modeled…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…
From electronic structure calculations, we find that carriers injected into dangling-bond atomic wires on the Si(001) surface will self-trap to form localised polaron states. The self-trapping distortion takes the form of a local…
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
This study details the conditions under which strong-coupling perturbation theory can be applied to the molecular crystal model, a fundamental theoretical tool for analysis of the polaron properties. I show that lattice dimensionality and…
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…