Multiplet ligand-field theory using Wannier orbitals

dd excitations in three-dimensional q-space: A nonresonant inelastic X-ray scattering study on NiO

(2011) N. Hiraoka et al.   EPL

First principles multiplet calculations of the calcium L2, 3x-ray absorption spectra of CaO and CaF2

(2011) P S Miedema et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Orbital reflectometry of oxide heterostructures

(2011) Eva Benckiser et al.   NATURE MATERIALS

Coexistence of bound and virtual-bound states in shallow-core to valence x-ray spectroscopies

(2011) Subhra Sen Gupta et al.   PHYSICAL REVIEW B

Effective Coulomb interaction in transition metals from constrained random-phase approximation

(2011) Ersoy Şaşıoğlu et al.   PHYSICAL REVIEW B

Two-Spinon and Orbital Excitations of the Spin-Peierls System TiOCl

(2011) S. Glawion et al.   PHYSICAL REVIEW LETTERS

High-Spin Polaron in Lightly DopedCuO2Planes

(2011) Bayo Lau et al.   PHYSICAL REVIEW LETTERS

Ab Initio determination of Cu 3d orbital energies in layered copper oxides

(2011) Liviu Hozoi et al.   Scientific Reports

Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

(2010) Jan Kuneš et al.   COMPUTER PHYSICS COMMUNICATIONS

Crystal field splitting and born repulsion in KNiF3. Contribution to the panel discussion on ligand field theory

(2010) A. J. H. Wachters et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Comparison ofAb initioLow-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe, and FeTe: Electron Correlation and Covalency

(2010) Takashi Miyake et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Understanding theL2,3x-ray absorption spectra of early3dtransition elements

(2010) Robert Laskowski et al.   PHYSICAL REVIEW B

Dynamical linear response of TDDFT withLDA+Ufunctional: Strongly hybridized Frenkel excitons in NiO

(2010) Chi-Cheng Lee et al.   PHYSICAL REVIEW B

Multichannel multiple scattering calculation ofL2,3-edge spectra ofTiO2andSrTiO3: Importance of multiplet coupling and band structure

(2010) Peter Krüger   PHYSICAL REVIEW B

Theory of Resonant Inelastic X-Ray Scattering by Collective Magnetic Excitations

(2010) M. W. Haverkort   PHYSICAL REVIEW LETTERS

Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories

(2009) V I Anisimov et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Multiplet calculations of L2,3x-ray absorption near-edge structures for 3d transition-metal compounds

(2009) Hidekazu Ikeno et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Multiple-element spectrometer for non-resonant inelastic X-ray spectroscopy of electronic excitations

(2009) Roberto Verbeni et al.   JOURNAL OF SYNCHROTRON RADIATION

Spin-state transition and spin-polaron physics in cobalt oxide perovskites:ab initioapproach based on quantum chemical methods

(2009) L Hozoi et al.   NEW JOURNAL OF PHYSICS

Vanadium oxide compounds with quantum Monte Carlo

(2008) Annika Bande et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effective operator ford–dtransitions in nonresonant inelastic x-ray scattering

(2008) Michel van Veenendaal et al.   PHYSICAL REVIEW B

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

(2008) R. Eder   PHYSICAL REVIEW B