Related papers: Development of a Kohn-Sham like potential in the S…

An asymptotic theory of atom scattering by large amplitude periodic potentials is developed in the Raman-Nath approximation. The atom grating profile arising after scattering is evaluated in the Fresnel zone for triangular, sinusoidal,…

We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis…

We obtain the exact Kohn-Sham potentials $V_{\mathrm{KS}}$ of time-dependent density-functional theory for 1D Hubbard chains, driven by a d.c.\ external field, using the time-dependent electron density and current density obtained from…

The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…

Approximate bound state solutions of the Dirac equation with -deformed Woods-Saxon plus a new generalized ring-shaped potential are obtained for any arbitrary L-state. The energy eigenvalue equation and corresponding two-component wave…

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…

We present a first-principles derivation of spatial atomic-sublevel decoherence near dielectric and metallic surfaces. The theory is based on the electromagnetic-field quantization in absorbing dielectric media. We derive an expression for…

The influence of the size and shape of a dispersing and absorbing dielectric body on the local-field corrected spontaneous-decay of an excited atom embedded in the body is studied on the basis of the real-cavity model. By means of a Born…

A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient…

Machine learning is employed to build an energy density functional for self-bound nuclear systems for the first time. By learning the kinetic energy as a functional of the nucleon density alone, a robust and accurate orbital-free density…

In this paper, we show how to calculate analytical atomic forces within self-consistent density functional theory + dynamical mean-field theory (DFT+DMFT) approach in the case when ultra-soft or norm-conserving pseudopotentials are used. We…

A rigorous theory of diffraction scattering from extended objects is proposed. The present theory is based on a multiple asymptotic expansion of an integral equation for the exact wave function in terms of the large parameters of the…

We develop a formalism to characterize the redshift evolution of the dark energy potential. Our formalism makes use of quantities similar to the Horizon-flow parameters in inflation and is general enough that can deal with multiscalar…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…

We describe some analogues of quantum potentials arising in fractional or deformed Schroedinger equations.

We introduce the concept of parity symmetry in restricted spatial domains -- local parity -- and explore its impact on the stationary transport properties of generic, one-dimensional aperiodic potentials of compact support. It is shown…

We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy…

Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…

Analytical relationships for the surface and curvature energies of oblate and prolate semi-spheroidal atomic clusters have been obtained. By modifying the cluster shape from a spheroid to a semi-spheroid the most stable shape was changed…