Related papers: Modeling the self-energy and wavefunction relaxati…
We investigate the particle and kinetic-energy densities for $N$ non-interacting fermions confined in a local potential. Using Gutzwiller's semi-classical Green function, we describe the oscillating parts of the densities in terms of closed…
In this paper we find that in the thermodynamic limit and for the the ground-state normal-ordered 1D Hubbard model the wave function of the excited energy eigenstates which span the Hilbert subspace where the finite-number-electron…
One-dimensional self-gravitating systems admit genuine thermodynamical equilibria. For systems with strictly monotonic orbital frequency profile, the Landau and Balescu-Lenard theories predict a relaxation time scaling linearly with the…
We investigate discrete fractional Laplacians defined on the half-lattice in several dimensions, allowing possibly different fractional orders along each coordinate direction. By expressing the half-lattice operator as a boundary…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…
One of the most important open challenges in modern Kohn-Sham (KS) density-functional theory (DFT) is the correct treatment of fractional electron charges and spins. Approximate exchange-correlation (XC) functionals struggle to do this in a…
Tight binding electrons on a honeycomb lattice are described by an effective Dirac theory at low energies. Lowering symmetry by an alternate ionic potential ($\Delta$) generates a single-particle gap in the spectrum. We employ the dynamical…
Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation strength with significant part of the…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
We use unrestricted Hartree-Fock, density matrix renormalization group, and variational projected entangled pair state calculations to investigate the ground state phase diagram of the triangular lattice Hubbard model at "half doping"…
In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…
By using unbiased continuos-space quantum Monte Carlo simulations, we investigate the ground state properties of a one-dimensional repulsive Fermi gas subjected to a commensurate periodic optical lattice (OL) of arbitrary intensity. The…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
This paper is part of a broader study whose main goal is the study of the finite-energy spectral properties of the non-perturbative one-dimensional (1D) Hubbard model and the evaluation of finite-energy correlation-function expressions.…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…