Related papers: Spin-orbit coupling matrix elements from the expli…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These…
In this paper, we present a method for calculation of spin groups elements for known pseudo-orthogonal group elements with respect to the corresponding two-sheeted coverings. We present our results using the Clifford algebra formalism in…
Spin-dependent partial conductances are evaluated in a tight-binding description of electron transport in the presence of spin-orbit (SO) couplings, using transfer-matrix methods. As the magnitude of SO interactions increases, the…
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit…
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is…
We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports Hartree-Fock and multiconfigurational…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
In our Solar system, spin-orbit coupling is a common phenomenon in binary asteroid systems, where the mutual orbits are no longer invariant due to exchange of angular momentum between translation and rotation. In this work, dynamical…
A rigorous generation of spin-adapted (spin-free) substitution operators for high spin ($S=S_z$) references of arbitrary substitution order and spin quantum number $S$ is presented. The generated operators lead to linearly independent but…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
We combine high-resolution resonant inelastic x-ray scattering with cluster calculations utilizing a recently derived effective magnetic scattering operator to analyze the polarization, excitation energy, and momentum dependent excitation…
The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of…
A system of bosons in a two-dimensional harmonic trap in the presence of Rashba-type spin-orbit coupling is investigated. An analytic treatment of the ground state of a single atom in the weak-coupling regime is presented and used as a…
We propose a method for quantum computation which uses control of spin-orbit coupling in a linear array of single electron quantum dots. Quantum gates are carried out by pulsing the exchange interaction between neighboring electron spins,…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…