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In this work we present an interpretation of experimental O K-edge x-rayabsorption near edge structure (XANES) in perovskite-type WO3 and AWO3compounds (A = H and Na) using three different first principles approaches: (i)full-multiple-scattering (FMS) formalism (the real-space FEFF code), (ii)hybrid density functional theory (DFT) method with partial incorporation ofexact Hartree-Fock exchange using formalism of the linear combination of atomicorbitals (LCAO) as implemented in the CRYSTAL code; (iii) plane-wave DFT methodusing formalism of the projector-augmented waves (PAW) as implemented in theVASP code.

Quantum chemistry studies of the O K-edge X-ray absorption in WO3 and AWO3