2018/04/30 by Malte Schüler, Oleg E. Peil, Gernot J. Kraberger +5 · 53 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Condensed Matter Physics #Atomic orbital #Chemistry #Computer science #Curse of dimensionality #Density functional theory #Electron #Electronic and Structural Properties of Oxides #Hamiltonian (control theory) #Hubbard model #Magnetic and transport properties of perovskites and related materials #Mathematics #Molecular physics #Molecule #Monte Carlo method #Physics #Quantum Monte Carlo #Quantum mechanics #Statistical physics #cond-mat.str-el
paper · pdf · doi:10.1088/1361-648x/aae80a
published in Journal of Physics Condensed Matter 30(47), 475901 (IOP Publishing) · 11 pages, 6 figures
openalex publication_date 2018/10/12 · arxiv created 2018/11/05 · arxiv updated 2018/11/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge self-consistent scheme based on projected localized orbitals in the projector augmented wave framework in the Vienna Ab Initio Simulation Package. We give a detailed description on how the projectors are optimally chosen and how the total energy is calculated. We benchmark our implementation in combination with dynamical mean-field theory: first we study the charge-transfer insulator NiO using a Hartree–Fock approach to solve the many-body Hamiltonian. We address the advantages of the optimized against non-optimized projectors and furthermore find that charge self-consistency decreases the dependence of the spectral function—especially the gap—on the double counting. Second, using continuous-time quantum Monte Carlo we study a monolayer of SrVO 3 , where strong orbital polarization occurs due to the reduced dimensionality. Using total-energy calculation for structure determination, we find that electronic correlations have a non-negligible influence on the position of the apical oxygens, and therefore on the thickness of the single SrVO 3 layer.