相关论文: Accurate and efficient treatment of spin-orbit cou…

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…

Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…

The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analyzed. The relative importance of singly- and doubly- excited contributions as well as the effect…

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) 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…

It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…

Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…

We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…

Spin-orbit coupling (SOC) can give rise to interesting physics, from spin Hall to topological insulators, normally in condensed matter systems. Recently, this topical area has extended into atomic quantum gases in searching for…

Spin-orbit coupling (SOC) is a relativistic effect, where an electron moving in an electric field experiences an effective magnetic field in its rest frame. In crystals without inversion symmetry, it lifts the spin degeneracy and leads to…

We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio…

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…

We propose the multi-state complete-active-space second-order perturbation theory spin-orbit method (MS-CASPT2-SO) for electronic structure calculations. It is a two-step spin-orbit coupling method that does not make use of energy shifts…

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…

The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of 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 propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…

Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…

We present an extension of the dynamical cluster approximation (DCA) that incorporates Rashba spin-orbit coupling (SOC) to investigate the interplay between disorder, spin-orbit interaction, and nonlocal spatial correlations in disordered…

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…