Related papers: Local Exchange-Correlation Potentials by Density I…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
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…
Motivated by recent high-resolution scanning tunneling microscopy (STM) experiments in the quantum Hall regime both on massive two-dimensional electron gas and on graphene, we consider theoretically the disorder averaged nonlocal…
Despite of its huge successes in vast amount of applications, the Kohn-Sham scheme of density functional theory (DFT-Kohn-Sham) has not been able to get reliable ionization potentials (IP) for semiconductors, due to self-interaction error…
Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density functional theory (DFT) within the generalized gradient…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
We apply density functional theory, in the local density approximation, to a quasi-one-dimensional electron gas in order to quantify the effect of Coulomb and correlation effects in modulating, and therefore patterning, the charge density…
The recent non-empirical semi-local exchange functional of Armiento and K\"ummel, the AK13 [PRL 111, 036402 (2013)] incorporates a number of features reproduced by higher-order theory. The AK13 potential behaves analogously with the…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following Stein et al.…
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…
Antiferromagnetic and charge ordered Hartree-Fock solutions of the one-band Hubbard model with on-site and nearest-neighbor Coulomb repulsions are exactly mapped onto an auxiliary local Kohn-Sham (KS) problem within a density-functional…
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…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
The positive definite Kohn-Sham kinetic energy(KS-KE) density plays crucial role in designing semilocal meta generalized gradient approximations(meta-GGAs) for low dimensional quantum systems. It has been rigorously shown that near nucleus…
The asymptotic structure of the Kohn-Sham exchange potential $v_x ({\bf r})$ in the classically forbidden region of a metal surface is investigated, together with that of the Slater exchange potential $V_x^S ({\bf r})$ and those of the…
We study the relationship between the local density of states (LDOS) and the conductance variation $\Delta G$ in scanning-gate-microscopy experiments on mesoscopic structures as a charged tip scans above the sample surface. We present an…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…