Charge self-consistent many-body corrections using optimized projected localized orbitals
| Autor: | Malte Schüler, Gernot J. Kraberger, Martijn Marsman, Georg Kresse, Tim O. Wehling, Ronald Pordzik, Oleg E. Peil, Markus Aichhorn |
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| Rok vydání: | 2018 |
| Předmět: |
Physics
Strongly Correlated Electrons (cond-mat.str-el) Quantum Monte Carlo Monte Carlo method FOS: Physical sciences 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Computational physics law.invention Many-body problem symbols.namesake Condensed Matter - Strongly Correlated Electrons Mean field theory Projector Atomic orbital law 0103 physical sciences symbols General Materials Science 010306 general physics 0210 nano-technology Hamiltonian (quantum mechanics) Curse of dimensionality |
| Popis: | 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 (VASP). 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. 11 pages, 6 figures |
| Databáze: | OpenAIRE |
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