تقرير
Charge self-consistent many-body corrections using optimized projected localized orbitals
| العنوان: | Charge self-consistent many-body corrections using optimized projected localized orbitals |
|---|---|
| المؤلفون: | Schüler, Malte, Peil, Oleg E., Kraberger, Gernot J., Pordzik, Ronald, Marsman, Martijn, Kresse, Georg, Wehling, Tim O., Aichhorn, Markus |
| المصدر: | J. Phys.: Condens. Matter 30, 475901 (2018) |
| سنة النشر: | 2018 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Strongly Correlated Electrons |
| الوصف: | 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. Comment: 11 pages, 6 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1088/1361-648X/aae80a |
| URL الوصول: | http://arxiv.org/abs/1804.02055 |
| رقم الأكسشن: | edsarx.1804.02055 |
| قاعدة البيانات: | arXiv |
كن أول من يترك تعليقا!