Related papers: The multi-state CASPT2 spin-orbit method
A 2D square, two-bands, strongly correlated and non-integrable system is analysed exactly in the presence of many-body spin-orbit interactions via the method of Positive Semidefinite Operators. The deduced exact ground states in the high…
Under the spin-position decoupling approximation, a vector with a phase in 3D orientation space endowed with geometric algebra, substitutes the vector-matrix spin model built on the Pauli spin operator. The standard quantum operator-state…
Spin-orbit coupling (SOC) is an essential ingredient in topological materials, conventional and quantum-gas based alike.~Engineered spin-orbit coupling in ultracold atom systems --unique in their experimental control and measurement…
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-body eigenstates in the presence of spin-orbit using the…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
It was recently found that the spin-orbit (SO) coupling can help to create stable matter-wave solitons in spinor Bose-Einstein condensates in the two-dimensional (2D) free space. Being induced by external laser illumination, the effective…
A natural orbital functional for electronic systems with any value of the spin is proposed. This energy functional is based on a new reconstruction for the two-particle reduced density matrix (2RDM) of the multiplet, that is, of the mixed…
We formulate a semiclassical theory for systems with spin-orbit interactions. Using spin coherent states, we start from the path integral in an extended phase space, formulate the classical dynamics of the coupled orbital and spin degrees…
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…
The probability of non-radiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nuclear degrees of freedom. Efficient and accurate evaluation of…
We propose and implement a novel hybrid meta-heuristic optimization algorithm for the identification of non-collinear global ground-states in magnetic systems. The inputs to this optimization scheme are directly from non-collinear density…
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…
Based on the Korringa-Kohn-Rostoker Green's function technique we present a computational scheme for calculating the electronic structure of layered systems with homogeneous spin-spiral magnetic state. From the self-consistent…
The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems from the combination of iterative configuration interaction (iCI, an exact solver of full CI) with configuration selection for static correlation and…
Disorder in spin-orbit (SO) coupling is an important feature of real low-dimensional electron structures. We study spin relaxation due to such a disorder as well as resulting abilities of spin manipulation. The spin relaxation reveals…
Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
Dynamics of coupled spin-torque oscillators can be exploited for non-Boolean information processing. However, the feasibility of coupling large number of STOs with energy-efficiency and sufficient robustness towards parameter-variation and…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
We provide an analytical approximation to the dynamics in each of the three most important low order secondary resonances (1:1, 2:1, and 3:1) bifurcating from the synchronous primary resonance in the gravitational spin-orbit problem. To…