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

Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…

Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…

The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…

The self-similar potentials are formulated in terms of the shape-invariance. Based on it, a coherent state associated with the shape-invariant potentials is calculated in case of the self-similar potentials. It is shown that it reduces to…

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…

Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…

Accurate three dimensional reconstructions of atomic positions, and full quantification of the information contained in atom probe tomography data relies on understanding the physical processes taking place during field evaporation of atoms…

By using the Pekeris approximation, the Schr\"{o}dinger equation is solved for the nuclear deformed Woods-Saxon potential within the framework of the asymptotic iteration method (AIM). The energy levels are worked out and the corresponding…

Explaining observed properties in terms of underlying shape degrees of freedom is a well--established prism with which to understand atomic nuclei. Self--consistent mean--field models provide one tool to understand nuclear shapes, and their…

Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…

We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial…

We consider supersymmetric quantum mechanical models with both local and nonlocal potentials. We present a nonlocal deformation of exactly solvable local models. Its energy eigenfunctions and eigenvalues are determined exactly. We observe…

By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row, even as…

We consider two-dimensional (2D) "artificial atoms" confined by an axially symmetric potential $V(\rho)$. Such configurations arise in circular quantum dots and other systems effectively restricted to a 2D layer. Using the semiclassical…

Using the method of the "exact discretization" of the Schr\"odinger equation, we propose a particular discretized version of the N=2 Supersymmetric Quantum Mechanics. After defining the corresponding shape invariance condition, we show that…

We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…

Known shape-invariant potentials for the constant-mass Schrodinger equation are taken as effective potentials in a position-dependent effective mass (PDEM) one. The corresponding shape-invariance condition turns out to be deformed. Its…

Spatial symmetries of the densities appearing in the nuclear Density Functional Theory are discussed. General forms of the local densities are derived by using methods of construction of isotropic tensor fields. The spherical and axial…