相关论文: An analytical approach for calculating transfer in…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
Solid state quantum computing proposals rely on adiabatic operations of the exchange gate among localized spins in nanostructures. We study corrections to the Heisenberg interaction between lateral semiconductor quantum dots in an external…
By applying Berry-phase theory for the effective half-filled Hubbard model, we derive an analytical expression for the electronic polarization driven by the relativistic spin-orbit (SO) coupling. The model itself is constructed in the…
Transfer-matrix methods are used for a tight-binding description of electron transport in graphene-like geometries, in the presence of spin-orbit couplings. Application of finite-size scaling and phenomenological renormalization techniques…
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
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…
Iron-sulfur clusters conduct a wide variety of biochemical reactions that are conserved across all domains of life. The hyperfine structure of reactive ligands of these clusters can be studied experimentally and theoretically by means of…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
We provide exact analytical expressions for the magnetic susceptibility function in the high temperature expansion for finite Heisenberg spin systems with an arbitrary coupling matrix, arbitrary single-spin quantum number, and arbitrary…
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
We study the role of hopping matrix elements of the position operator $\mathbf{\hat{r}}$ in tight-binding calculations of linear and nonlinear optical properties of solids. Our analysis relies on a Wannier-interpolation scheme based on…
The role of electronic correlations in Condensed Matter is at the heart of various important systems, like magnetic materials, superconductors, topological materials, optical lattices, etc. Electronic correlations are those which change the…
The exchange coupling of two magnetic layers via a diffuse oxide interlayer is studied with an atomistic spin model. We investigate the effect of magnetic concentration and oxide layer thickness on the effective exchange coupling strength…
We consider a new quantum gate mechanism based on electron spins in coupled semiconductor quantum dots. Such gates provide a general source of spin entanglement and can be used for quantum computers. We determine the exchange coupling J in…
We investigate the effect of the experimentally observed Jahn-Teller distortion of the oxygen octahedra in LaTiO3 on the magnetic exchange. We present a localized model for the effective hopping between nearest-neighbor Ti ions and the…
We study spin-dependent electronic transport across ferromagnet/superconductor ballistic junctions modeled using tight-binding Hamiltonians with s, p and d orbitals and material-specific parameters. We show that by accurately modeling the…
Previous work on the physical content of exchange correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of…
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…
We calculate the static and dynamic properties of single crystal, single molecule magnets consisting of equal spin $S=1/2$ or 5/2 dimers. The spins in each dimer interact with each other via the Heisenberg exchange interaction and with the…