Related papers: Modeling the self-energy and wavefunction relaxati…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
Recent experiments on the Fermi surface and the electronic structure of the cuprate-supercondutors showed the importance of short range antiferromagnetic correlations for the physics in these systems. Theoretically, features like shadow…
One-electron self-energy in the $t$-$J$ model was computed using a recently developed large-$N$ method based on the path integral representation for Hubbard operators. One of the main features of the self-energy is its strong asymmetry with…
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…
We calculate the renormalized parameters for the quasiparticles and their interactions for the Hubbard model in the paramagnetic phase as deduced from the low energy Fermi liquid fixed point using the results of a numerical renormalization…
In order to study conditions for the appearance of ferromagnetism in a wide filling region, we investigate numerically three types of one-dimensional Lieb-ferrimagnetic Hubbard models: a periodic diamond (PD) chain, a periodic…
The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…
Orbital degrees of freedom play an important role for understanding the emergence of unconventional quantum phases. Ultracold atomic gases in optical lattices provide a wonderful platform to simulate orbital physics. In this work, we…
We investigate superconductivity in a two-band $t$-$J$ model consisting of an itinerant orbital (orbital-0) and a quasi-localized orbital (orbital-1) using variational Monte Carlo. A robust orbital-selective $d$-wave superconducting state…
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The existence of band gaps in Mott insulators such as perovskite oxides with partially filled 3d shells has been traditionally explained in terms of strong, dynamic inter-electronic repulsion codified by the on-site repulsion energy U in…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…