Related papers: The multi-state CASPT2 spin-orbit method
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
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 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…
We consider determination of spin-orbit (SO) coupling constants for the two-dimensional electron gas from measurements of electric properties in rotated in-plane magnetic field. %Due to the interplay Due to the SO coupling the electron…
In this work we present a coupled cluster based approach to the computation of the spin orbit coupling matrix elements. The working expressions are derived from the quadratic response function with the coupled cluster parametrization, using…
We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling and dynamic correlation effects in…
We present a new model for the study of spin-orbit coupling in interacting quasi-one-dimensional systems and solve it exactly to find the spectral properties of such systems. We show that the combination of spin-orbit coupling and…
The essential role of synthetic spin-orbit coupling in discovering new topological matter phases with cold atoms is widely acknowledged. However, the engineering of spin-orbit coupling remains unclear for arbitrary-spin models due to the…
We present the first implementation of spin-orbit coupling effects in fully internally contracted second-order quasidegenerate N-electron valence perturbation theory (SO-QDNEVPT2). The SO-QDNEVPT2 approach enables the computations of…
With octahedrally coordinated $t_{\rm 2g}$ orbitals which are active at filling $n=2$, the $\rm Sr_2CrO_4$ compound exhibits rich interplay of spin-orbital physics with tetragonal distortion induced crystal field tuning by external agent…
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 propose to use the spin-orbit interaction as a means to control electron spins in quantum dots, enabling both single qubit and two qubit operations. Very fast single qubit operations may be achieved by temporarily displacing the…
An effective spin-orbit coupling can be generated in cold atom system by engineering atom-light interactions. In this letter we study spin-1/2 and spin-1 Bose-Einstein condensates with Rashba spin-orbit coupling, and find that the…
Spin-orbit coupling (SOC) is at the heart of many exotic band-structures and can give rise to many-body states with topological order. Here we present a general scheme based on a combination of microwave driving and lattice shaking for the…
We study the spin-orbit coupling in spin-triplet Cooper pairs and clarify multiple superconducting (SC) phases in Sr$_2$RuO$_4$. Based on the analysis of the three-orbital Hubbard model with atomic LS coupling, we show some selection rules…
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 propose an experimental scheme to create spin-orbit coupling in spin-3 Cr atoms using Raman processes. Employing linear Zeeman effect and optical Stark shift, two spin states within the ground electronic manifold are selected, which…
We introduce a new variant of the complete active space second-order perturbation theory (CASPT2) method that performs similarly to multistate CASPT2 (MS-CASPT2) in regions of the potential energy surface where the electronic states are…
Spin-orbit coupling is a single-particle phenomenon known to generate topological order, and electron-electron interactions cause ordered many-body phases to exist. The rich interplay of these two mechanisms is present in a broad range of…