Related papers: On-site approximation for spin-orbit coupling in L…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
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…
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
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…
Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
Multisite local orbitals, which are formed from linear combinations of pseudo-atomic orbitals from a target atom and its neighbor atoms, have been introduced in the large-scale density functional theory calculation code CONQUEST. Multisite…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
The spin-polarization at the V(001) surface has been studied by using different local (LSDA) and semilocal (GGA) approximations to the exchange-correlation potential of DFT within two ab initio methods: the all-electron TB-LMTO-ASA and the…
We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
In this work we present a coupled cluster based approach to the computation of the spin orbit coupling matrix elements. The working expressions are derived from the quadratic response function with the coupled cluster parametrization, using…
We consider the semiclassical theory in a joint phase space of spin and orbital degrees of freedom. The method is developed from the path integrals using the spin-coherent-state representation, and yields the trace formula for the density…
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…
We theoretically investigate the localization properties of a spin-orbit coupled spin-1/2 particle moving in a one-dimensional quasiperiodic potential, which can be experimentally implemented using cold atoms trapped in a quasiperiodic…
We derive a pseudopotential in two dimensions (2D) with the presence of a 2D Rashba spin-orbit-coupling (SOC), following the same spirit of frame transformation in {[}Phys. Rev. A 95, 020702(R) (2017){]}. The frame transformation correctly…
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…