相关论文: Modelling charge self-trapping in wide-gap dielect…

We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn-Sham Density Functional Theory functionals on simulation of small to medium-size proteins…

We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…

The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…

The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximation. The system is driven out of equilibrium by an external…

Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…

We consider electron self-trapping due to its interaction with order-parameter fluuctuations at the second-order phase-transition or critical point (for example, at the Curie temperature in magnetic or ferroelectric semiconductors). Using…

In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…

We investigate the long-standing problem of the hole localization at the Al impurity in quartz SiO$_2$, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained \emph{ab initio}, based on an analogy…

Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…

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…

We present the first numerical study of the Falicov-Kimball model extended by an on-site hybridization away from the particle-hole symmetry point. Stable polaronic distortions of the charge-density wave (CDW) phase are observed when doping…

The balance between localised and delocalised electron distribution in the N,N'-dimethylpiperazine (DMP) molecule in the 3s Rydberg excited state and in the fully ionised DMP$^+$ provides a valuable test of density functionals, in…

The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…

It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…

Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…

When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…