Related papers: SOiCI and iCISO: Combining iterative configuration…
This paper investigates the dynamics of spin-2 Bose-Einstein condensates (BECs) with rotation and spin-orbit coupling (SOC). In order to better simulate the dynamics, we present an efficient high-order compact splitting Fourier spectral…
Spin-orbit coupling (SOC) describes the relativistic interaction between the spin and momentum degrees of freedom of electrons, and is central to the rich phenomena observed in condensed matter systems. In recent years, new phases of matter…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
An iterative configuration interaction (iCI)-based multiconfigurational self-consistent field (SCF) theory, iCISCF, is proposed to handle systems that require large complete active spaces (CAS). The success of iCISCF stems from three…
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…
Engineered spin-orbit coupling (SOC) in cold atom systems can aid in the study of novel synthetic materials and complex condensed matter phenomena. Despite great advances, alkali atom SOC systems are hindered by heating from spontaneous…
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…
Spin-orbit coupling (SOC), the core of numerous condensed-matter phenomena such as nontrivial band gap, magnetocrystalline anisotropy, etc, is generally considered to be appreciable only in heavy elements, detrimental to the synthetization…
We propose the use of optical lattice clocks operated with fermionic alkaline-earth-atoms to study spin-orbit coupling (SOC) in interacting many-body systems. The SOC emerges naturally during the clock interrogation when atoms are allowed…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
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…
We present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization group (MR-DSRG) using the exact two-component (X2C) Hamiltonian,…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
Spin-orbit coupling (SOC) is pivotal for various fundamental spin-dependent phenomena in solids and their technological applications. In semiconductors, these phenomena have been so far studied in relatively weak electron-electron…
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…
In condensed-matter physics spin-orbit coupling (SOC) is a fundamental physical interaction, which describes how the electrons' spin couples to their orbital motion. It is the source of a vast variety of fascinating phenomena in solids such…
We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
We study the spatiotemporal Bloch states of a high-frequency driven two-component Bose-Einstein condensate (BEC) with spin-orbit coupling (SOC) in an optical lattice. By adopting the rotating-wave approximation (RWA) and applying an exact…
Spin-orbit coupling (SOC) is a fundamental interaction in solids which can induce a broad spectrum of unusual physical properties from topologically non-trivial insulating states to unconventional pairing in superconductors. In iron-based…