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Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
We study two-dimensional (2D) matter-wave solitons in spinor Bose-Einstein condensates (BECs) under the action of the spin-orbit coupling (SOC) and opposite signs of the self- and cross-interactions. Stable 2D two-component solitons of the…
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
An open problem in applied mathematics is to predict interesting molecules which are realistic targets for chemical synthesis. In this paper, we use a spin Hamiltonian-type model to predict molecular magnets (MMs) with magnetic moments that…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
Presented is an unitary operator splitting method for handling the spin-density interaction in spinor Bose-Einstein condensates. The zero temperature behavior of a spinor BEC is given by mean field theory, where the Hamiltonian includes a…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
We study modulation instability (MI) of flat states in two-component spin-orbit-coupled (SOC) Bose-Einstein condensates (BECs) in the framework of coupled Gross-Pitaevskii equations for two components of the pseudospinor wave function. The…
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propose a simple scaling procedure to compute accurate interaction…
The intrinsic spin Hall conductivity of typical topological insulators Sb$_2$Se$_3$, Sb$_2$Te$_3$, Bi$_2$Se$_3$, and Bi$_2$Te$_3$ in the bulk form, is calculated from first-principles by using density functional theory and the linear…
We assess the predictive power of alchemical perturbations for estimating fundamental properties in ionic crystals. Using density functional theory we have calculated formation energies, lattice constants, and bulk moduli for all sixteen…
Motivated by excellent comparisons of spin wave theory (SWT) with Quantum Monte Carlo (QMC) calculations of non-interacting hardore bosons (Bernardet et al.) and superlattices (Hen et al.), we develop an SWT for interacting hardcore bosons…
A new iridium containing layered cuprate material, IrSr_2Sm_{1.15}Ce_{0.85}Cu_{2.175}O_{10, has been synthesized by conventional ambient-pressure solid-state techniques. The material's structure has been fully characterized by Rietveld…
We investigate ground-state and finite temperature properties of the mixed-spin $(s, S)$ Kitaev model. When one of spins is half-integer and the other is integer, we introduce two kinds of local symmetries, which results in a macroscopic…
Spin fluctuation-induced superconductivity in quasi-two dimensional organic compounds, \kappa-BEDT-TTF salts, is investigated within a fluctuation exchange (FLEX) approximation using a half-filled Hubbard model with a right-angled isosceles…
We identify the low energy effective Hamiltonian that is expected to describe the low temperature properties of the frustrated magnet $\mathrm{Ca}_{10}\mathrm{Cr}_{7}\mathrm{O}_{28}$. Motivated by the fact that this effective Hamiltonian…
We address effects of spin-orbit coupling (SOC), phenomenologically added to a two-component Bose-Einstein condensate composed of particles moving by Levy flights, in one- and two-dimensional (1D and 2D) settings. The corresponding system…
We compute the magnetic susceptibility and specific heat of the spin-1/2 Heisenberg model on the kagome lattice with high-temperature expansions and exact diagonalizations. We compare the results with the experimental data on ZnCu3(OH)6Cl2…