Related papers: Electronic Structure and Dynamical Correlations in…

We use determinant quantum Monte Carlo (DQMC) simulations to study the role of electron-electron interactions on three-dimensional (3D) Dirac fermions based on the $\pi$-flux model on a cubic lattice. We show that the Hubbard interaction…

Multiferroic hexagonal rare-earth ferrites (h-RFeO3, R=Sc, Y, and rare earth), in which the improper ferroelectricity and canted antiferromagnetism coexist, have been advocated as promising candidates to pursue the room-temperature…

Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…

We report on results of the first realistic electronic structure calculations of the Pu-based PuCoGa5 superconductor based on the dynamical mean field theory. We find that dynamical correlations due to the local Coulomb interaction between…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

Photoemission spectroscopy is used to investigate the electronic structure of the newly discovered iron-based superconductors LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x. Line shapes of the Fe 2p core-level spectra suggest an itinerant character…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…

We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates…

We present first-principles results on the electronic and magnetic properties of the cubic bulk $\beta$-phase of iron(III) oxide (Fe$_2$O$_3$). Given that all Fe-Fe magnetic couplings are expected to be antiferromagnetic within this…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…

The very first dynamical implementation of the combined GW and dynamical mean field scheme "GW+DMFT" for a real material was achieved recently [J.M. Tomczak et al., Europhys. Lett. 100 67001 (2012)], and applied to the ternary transition…

FeF$_3$, with its half-filled Fe$^{3+}$ $3d$ orbital, hence zero orbital angular momentum and $S=5/2$, is often put forward as a prototypical highly-frustrated classical Heisenberg pyrochlore antiferromagnet. By employing {\it ab initio}…

We conducted a detailed study of electronic transitions and defects induced Urbach tail bands in various functional perovskite oxides (V2O5, BaSnO3, PbZr0.52Ti0.48O3, BiMnO3, and BiFeO3) using diffuse reflectance spectroscopy (DRS). We…

The celebrated antiferromagnetic phase transition was realized in a most recent optical lattice experiment for 3D fermionic Hubbard model [Shao {\it et al}., Nature {\bf 632}, 267 (2024)]. Despite the great achievement, it was observed that…

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods…

By means of density functional theory (DFT) calculations (with and without inclusion of spin-orbit (SO) coupling) we present a detailed study of the electronic structure and corresponding microscopic Hamiltonian parameters of Na2IrO3. In…

We show that the dynamical screening of the Coulomb interaction among Cu-d electrons in high-Tc cuprates is very strong and that a proper treatment of this effect is essential for a consistent description of the electronic structure. In…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

Using quantum Monte Carlo techniques, we study the effects of electronic correlations on the effective electron-phonon (el-ph) coupling in a two-dimensional one-band Hubbard model. We consider a momentum-independent bare ionic el-ph…