Related papers: On-site approximation for spin-orbit coupling in L…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
e have calculated the spin-orbit (SO) splitting $\Delta_{SO}=\epsilon (\Gamma_{8v}) - \epsilon (\Gamma_{7v})$ for all diamond-like group IV and zinc-blende group III-V, II-VI, and I-VII semiconductors using the full potential linearized…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…
We numerically investigate the Spin Density Functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding paper I. As a test system we employ a free electron…
Spin-orbit interaction accounts for the coupling of momentum and spin degrees of freedom of electrons and holes in semiconductor materials. In quantum information processing, it allows for electrical control of spin states and for the…
The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
We propose a method for the emulation of artificial spin orbit coupling in a system of ultracold, neutral atoms trapped in a tight-binding lattice. This scheme does not involve near-resonant laser fields, avoiding the heating processes…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…
We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
Spin-orbit coupling in solids is typically a single-body effect arising from relativity. In this work, we propose a spontaneous generation of spin-orbit coupling from symmetry breaking. A spin-dependent electron-phonon coupling model is…
Semiconductor-superconductor heterostructures represent a promising platform for the detection of Majorana zero modes and subsequently the processing of quantum information using their exotic non-Abelian statistics. Theoretical modeling of…
We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand…
Site-occupation embedding theory (SOET) is a density-functional theory (DFT)-based method which aims at modelling strongly correlated electrons. It is in principle exact and applicable to model and quantum chemical Hamiltonians. The theory…
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…
We present an in-depth study of the spin-orbit (SO) interactions occurring in inversion-asymmetric two-dimensional hole gases at semiconductor heterointerfaces. We focus on common semiconductors such as GaAs, InAs, InSb, Ge, and Si. We…