Related papers: An efficient method for hybrid density functional …
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
We discuss a general scheme for creating atomic spin-orbit coupling (SOC) such as the Rashba or Dresselhaus types using magnetic-field-gradient pulses. In contrast to conventional schemes based on adiabatic center-of-mass motion with atomic…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
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 investigate the interplay of electronic correlations and spin-orbit coupling (SOC) for a one-band and a two-band honeycomb lattice model. The main difference between the two models concerning SOC is that in the one-band case the SOC is a…
The theoretical understanding of the spin-orbit coupling (SOC) effects at LaAlO$_{3}$/SrTiO$_{3}$ interfaces and SrTiO$_{3}$ surfaces is still in its infancy. We perform first-principles density-functional-theory calculations and derive…
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…
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…
Magneto-oscillations in two-dimensional systems with spin-orbit interaction are typically characterized by fast Shubnikov-de~Haas (SdH) oscillations and slower spin-orbit-related beatings. The characterization of the full SdH oscillatory…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
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…
Computational chemistry is a powerful tool for the discovery of novel materials. In particular, it is used to simulate ionic liquids in search of electrolytes for electrochemical applications. Herein, the choice of the computational method…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
We describe the treatment of Rashba spin-orbit coupling (SOC) in interacting many-fermion systems within the auxiliary-field quantum Monte Carlo framework, and present a set of illustrative results. These include numerically exact…
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…
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…
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…
An efficient hybrid numerical method for multiple scattering calculations is proposed. We use the well established doubling--adding method to find the reflection function of the lowermost homogeneous slab comprising the atmosphere of our…
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…