相关论文: Coulomb and spin-orbit interaction matrix elements…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
Coulomb matrix elements are needed in all studies in solid-state theory that are based on Hubbard-type multi-orbital models. Due to symmetries, the matrix elements are not independent. We determine a set of independent Coulomb parameters…
Recent work by Elder, Ward and Zhang [Phys. Rev. B83. 165210 (2011)] has shown need for correction and modification of current implementation of the k.p method and operator ordering scheme using the interaction parameters defined under…
The tensorial form of the spin-other-orbit interaction operator in the formalism of second quantization is presented. Such an expression is needed to calculate both diagonal and off-diagonal matrix elements according to an approach, based…
We present an extension of the spin-adapted configuration-interaction method for the computation of four electrons in a quasi two-dimensional quantum dot. By a group-theoretical decomposition of the basis set and working with relative and…
The interplay of spin-orbit interactions and Coulomb correlations has become a hot topic in condensed matter theory. Here, we review recent advances in dynamical mean-field theory-based electronic structure calculations for iridates and…
By transforming from the pure-spin-orbital ($t_{\rm 2g}$) basis to the spin-orbital entangled pseudo-spin-orbital basis, the pseudo-spin rotation symmetry of the different Coulomb interaction terms is investigated under SU(2) transformation…
Spin properties of two interacting electrons in a quantum dot (QD) embedded in a nanowire with controlled aspect ratio and longitudinal magnetic fields are investigated by using a configuration interaction (CI) method and exact…
We model a spin-phase transition in a two-dimensional square array, or a lateral superlattice, of quantum rings in an external perpendicular homogeneous magnetic field. The electron system is placed in a circular cylindrical far-infrared…
The review of developed by the authors new techniques for covariant calculation of matrix elements in QED, the so-called formalism of "Diagonal Spin Basis" (DSB), is presented. In DSB spin 4-vectors of in- and out- fermions are expressed…
We use the mathematical structure of group algebras and $H^{+}$-algebras for describing certain problems concerning the quantum dynamics of systems of angular momenta, including also the spin systems. The underlying groups are ${\rm SU}(2)$…
We investigate a quantum nonrelativistic system describing the interaction of two particles with spin 1/2 and spin 0, respectively. We assume that the Hamiltonian is rotationally invariant and parity conserving and identify all such systems…
Spin bases of relevance for quantum systems with cyclic symmetry as well as for quantum information and quantum computation are constructed from the theory of angular momentum. This approach is connected to the use of generalized Pauli…
A key question in high temperature iron-based superconductivity is the mechanism by which the paired electrons minimize their strong mutual Coulomb repulsion. While electronically paired superconductors generally avoid the Coulomb…
In recent work, we initiated a research program aimed at the systematic investigation of quantum superintegrable systems describing the interaction of two non-relativistic spin-$1/2$ particles in three-dimensional Euclidean space. In that…
We study a system of electrons interacting through long--range Coulomb forces on a one--dimensional lattice, by means of a variational ansatz which is the strong--coupling counterpart of the Gutzwiller wave function. Our aim is to describe…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
The $4d$ and $5d$ transition metal oxides have become important members of the emerging quantum materials family due to competition between onsite Coulomb repulsion ($U$) and spin-orbit coupling (SOC). Specifically, the systems with $d^5$…
Symmetry adapted bases in quantum chemistry and bases adapted to quantum information share a common characteristics: both of them are constructed from subspaces of the representation space of the group SO(3) or its double group (i.e.,…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…