Related papers: Spin-polarized Energy Density Method from Spin-Den…
We suggest a new spin orientation mechanism for localized electrons: $dynamic~electron~spin~polarization~provided~by~nuclear~spin~fluctuations$. The angular momentum for the electrons is gained from the nuclear spin system via the hyperfine…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We simulate the electron transport in vertical bi-layer nanowire which can be fabricated in molecular beam epitaxy process with lateral confinement potential formed by means of cleaved overgrowth or surface oxidization methods giving…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix…
We show that spin polarization of electron density in nonmagnetic degenerate semiconductors can achieve 100%. This effect is realized in ferromagnet-semiconductor $FM-n^{+}$-$n$ junctions even at moderate spin selectivity of the $FM-n^{+}$…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
Based on its known exact properties and a new set of extensive fixed-node reptation quantum Monte Carlo simulations (both with and without backflow correlations, which in this case turn out to yield negligible improvements), we propose a…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
Rapid injection of spin polarization into an ensemble of nuclear spins is a problem of broad interest, spanning dynamic nuclear polarization (DNP) to quantum information science. We report on a strategy to boost the spin injection rate by…
A self-consistent calculation of the density of states and the spectral density function is performed in a two-dimensional spin-polarized hole system based on a multiple-scattering approximation. Using parameters corresponding to GaMnAs…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
We suggest a consistent microscopic theory of spin injection from a ferromagnet (FM) into a semiconductor (S). It describes tunneling and emission of electrons through modified FM-S Schottky barrier with an ultrathin heavily doped…