Related papers: SOiCI and iCISO: Combining iterative configuration…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
In atoms spin-orbit coupling (SOC) cannot raise the angular momentum above a maximum value or lower it below a minimum. Here we show that this need not be the case in materials built from nanoscale structures including multi-nuclear…
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the…
In this work, we performed extensive first-principles simulations of high-harmonic generation in the topological Diract semimetal Na3Bi using a time-dependent density functional theory framework, focusing on the effect of spin-orbit…
We use an effective field theory (EFT) approach to calculate the next to leading order (NLO) gravitational spin-orbit interaction between two spinning compact objects. The NLO spin-orbit interaction provides the most computationally complex…
A strongly spin-orbital coupled systems could be in a magnetic ordered phase at zero field. However, a Zeeman field could drive it into different quantum or topological phases. In this work, starting from general symmetry principle, we…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
Recently, the effects of spin-orbit coupling (SOC) in correlated materials have become one of the most actively studied subjects in condensed matter physics, as correlations and SOC together can lead to the discovery of new phases. Among…
Spin-orbit (SO) coupling -- the interaction between a quantum particle's spin and its momentum -- is ubiquitous in nature, from atoms to solids. In condensed matter systems, SO coupling is crucial for the spin-Hall effect and topological…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
While configuration interaction singles (CIS) provides a computationally efficient description of excited states, it systematically overestimates excitation energies and performs poorly for strongly correlated systems, partly due to the…
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…
The spin-orbit coupling (SOC) affecting the center of mass of ultracold atoms can be simulated using a properly chosen periodic sequence of magnetic pulses. Yet such a method is generally accompanied by micro-motion which hinders a precise…
We report the realization of a robust and highly controllable two-dimensional (2D) spin-orbit (SO) coupling with topological non-trivial band structure. By applying a retro-reflected 2D optical lattice, phase tunable Raman couplings are…
Spin-orbit coupling (SOC) relates to the interaction between an electron's motion and its spin, and is ubiquitous in solid-state systems. Although the effect of SOC in normal-state phenomena has been extensively studied, its role in…
In many cases, the relativistic spin-orbit (SO) interaction is regarded to be small and can be treated using perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron…
Motivated by recent experimental development, we investigate spin-orbit coupled repulsive Fermi atoms in a one-dimensional optical lattice. Using the density-matrix renormalization group method, we calculate momentum distribution function,…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…