相关论文: On-site approximation for spin-orbit coupling in L…

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…

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…

Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…

We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of…

We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation…

Spin-orbit coupling in solids describes an interaction between an electron's spin, an internal quantum-mechanical degree of freedom, with its linear momentum, an external property. Spin-orbit interaction, due to its relativistic nature, is…

We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…

Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…

The presence of low-symmetry impurities or defect complexes in the zinc-blende direct-gap semiconductors (e.g. interstitials, DX-centers) results in a novel spin-orbit term in the effective Hamiltonian for the conduction band. The new…

We propose a scheme for engineering compressed spatial states in a two-dimensional parabolic potential with a spin-orbit coupling by selective spin measurements. This sequence of measurements results in a coordinate-dependent density matrix…

The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…

Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…

Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…

We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…

We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction correction locally, within the KKR method. The multiple…

We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…

We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within…

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…