相关论文: Density functional description of long-range elect…

The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

We compare Kohn-Sham results (density, cohesive energy, size and effect of charging) of the Spherical Averaged Pseudopotential Model with the Stabilized Jellium Model for clusters of sodium and aluminum with less than 20 atoms. We find that…

Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…

Real materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metallic phase to an insulating one, and the mechanism…

In designing and optimizing new-generation nanomaterials and related quantum devices, dissipation versus decoherence phenomena are often accounted for via local scattering models, such as relaxation-time and Boltzmann-like schemes. Here we…

A realistic evaluation of Coulomb potential has been made for some selected nuclei using the available model-independent data for the charge density and the recent development of Coulomb energy-density functional. Within the Woods-Saxon…

We give a necessary and sufficient condition for non-local functionals on vector-valued Lebesgue spaces to be weakly sequentially lower semi-continuous. Here a non-local functional shall have the form of a double integral of a density which…

We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…

We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer [EPL 111, 28002 (2015)]. We formulate a modified Poisson-Boltzmann theory,…

The BCS theory of superconductivity named electron-phonon interaction as a glue that overcomes Coulomb repulsion and binds fermions into pairs which then condense and superconduct. We review recent and not so recent works aiming to…

As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…

The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…

Motivated by recent experimental reports, we carry out a Fermi liquid many-body calculation of the interaction induced renormalization of the spin susceptibility and effective mass in realistic two dimensional (2D) electron systems as a…

Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…

We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…

We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…

We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…

A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…