相关论文: Ab initio correlation approach to a ferric wheel-l…
The electronic and magnetic properties of the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6 have been studied with all-electron Hartree-Fock and full-potential density functional calculations. The best agreement for the magnetic…
Fission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic structure and fission barriers for the…
The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…
Based on first-principles density-functional theory calculations we investigate the electronic structure of hexanuclear "ferric wheels" M Fe_6[N(CH_2 CH_2 O)_3]_6 Cl (M = Li, Na) in their antiferromagnetic ground state. The electronic…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found…
Correlated {\em ab initio} electronic structure calculations are reported for the polymers lithium hydride chain $[LiH]_{\infty}$ and beryllium hydride $[Be_{2}H_{4}]_{\infty}$. First, employing a Wannier-function-based approach, the…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
The Hartree-Fock states of the many-electron atomic system can be unstable with respect to a static or dynamic shift of the electron shells. An appropriate non-rigid shell model for atomic clusters is developed. It permits to formulate a…
We study effects of electron-electron interactions on the steady-state characteristics of a hexagonal molecular ring in a magnetic field, as a model for a benzene molecular junction. The system is driven out of equilibrium by applying a…
We analyze the adiabatic magnetization of ferromagnetic clusters in an intermediate coupling regime, where the anisotropic potential is comparable to other energy scales. We find a non-monotonic behavior of the magnetic susceptibility as a…
The phenomenology of exchange bias effects observed in structurally single-phase alloys and compounds but composed of a variety of coexisting magnetic phases such as ferromagnetic, antiferromagnetic, ferrimagnetic, spin-glass, cluster-glass…
The electronic correlation may have essential influence on electronic structures in some materials with special structure and localized orbital distribution. In this work, taking Janus monolayer FeClF as a concrete example, the correlation…
In multiferroic oxides with a transverse helical magnetic order, the magnetization exchange coupling is sinusoidally space-dependent. We theoretically investigate the spin-dependent electron grating effect in…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We report on numerical studies into the interplay of disorder and electron-electron interactions within the integer quantum Hall regime, where the presence of a strong magnetic field and two-dimensional confinement of the electronic system…