相关论文: Electronic structure of cyanocobalamin: DFT+QMC st…

Random vacancies in a graphene monolayer induce defect states that are known to form a narrow impurity band centered around zero energy at half-filling. We use a space-resolved formulation of the quantum metric and establish a strong…

The electronic properties of paramagnetic V_2O_3 are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically…

Here we present the first large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4f-hybridization function of a large body of Ce…

Finding the ground state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry. We prove that this electronic-structure problem, when restricted to a fixed single-particle basis and…

Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…

The Kondo resonance is the spectral manifestation of the Kondo properties of the impurity Anderson model, and also plays a central role in the dynamical mean-field theory (DMFT) for correlated electron lattice systems. This article presents…

Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…

Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…

Within the framework of the $s$-$d(f)$ exchange model in the mean-field approximation for square, simple cubic, body-centered and face-centered cubic lattices, the formation of a ferromagnetic, spiral, and commensurate antiferromagnetic…

In this paper, we numerically study the bound electron states induced by long range Coulomb impurity in gapped graphene and the quasi-bound states in supercritical region based on the lattice model. We present a detailed comparison between…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [J. Chem. Phys. 137, 154107 (2012)] to correlated nonequilibrium quantum transport. The approach provides…

We apply the unbiased weak-coupling continuous time quantum Monte Carlo (CTQMC) method to review the physics of a single magnetic impurity coupled to s-wave superconducting leads described by the BCS reduced Hamiltonian. As a function of…

We study the two-impurity Anderson model for a semiconductor host using the quantum Monte Carlo technique. We find that the impurity spins exhibit ferromagnetic correlations with a range which can be much more enhanced than in a half-filled…

A magnetic atomic impurity inside a superconductor locally distorts superconductivity. They scatter Cooper pairs as a potential with broken time-reversal symmetry, what leads to localized bound states with subgap excitation energies, named…

Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…

An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…

Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped…

The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…

We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (Fe$_3$O$_4$), jacobsite (MnFe$_2$O$_4$), and mixed manganese-zinc ferrites (Mn$_{x}$,Zn$_{1-x}$)Fe$_2$O$_4$ for…