相关论文: Correlated electronic structure and chemical bondi…
A nonperturbative quantum impurity solver is proposed based on a formally exact hierarchical equations of motion (HEOM) formalism for open quantum systems. It leads to quantitatively accurate evaluation of physical properties of strongly…
We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…
FeSe is employed as reference material to elucidate the observed high Tc superconducting behaviour of the related layered iron pnictides. The structural and ensuing semimetallic band structural forms are here rather unusual, with the…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
We study the antiferromagnetic and the paramagnetic Kondo insulator phases of the Kondo lattice model on the cubic lattice at half-filling using the cellular dynamical mean-field theory (CDMFT) with numerical renormalization group (NRG) as…
Halide perovskites consist a class of materials under intense investigation due to their potential technological applications like solar cells, optoelectronic devices and catalysis. Recently we have studied using electronic band structure…
Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$,…
In this study, surface-enhanced Raman scattering (SERS) and density functional theory (DFT) calculations were combined to investigate the SERS spectra of Ln-citrate complexes (Ln: Tb, Dy, Ho, Er, Tm, Yb, and Lu) under 488 and 532 nm…
The actual realization of the electroweak symmetry breaking in the context of a natural extension of the Standard Model (SM) and the nature of Dark Matter (DM) are two of the most compelling questions in high-energy particle physics.…
The merger of density-functional theory in the local density approximation (LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio calculation of Ce including the inherent 4f electronic correlations. We solve the DMFT…
Electric field gradients (EFG's) were calculated for the $CeIn_3$ compound at both $^{115}In$ and $^{140}Ce$ sites. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus local…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
The optical properties of infinite planar array of scattering particles, metasurfaces and metagratings, are attracting special attention lately for their rich phenomenology, including both plasmonic and high-refractive-index dielectric…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
We investigate the electronic structure of an antiferromagnetic Kondo lattice system CeAgAs2 employing hard x-ray photoemission spectroscopy. CeAgAs2, an orthorhombic variant of HfCuSi2 structure, exhibits antiferromagnetic ground state,…
In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange-correlation…