Regensburg 2025 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 92: Electronic Structure Theory
O 92.7: Vortrag
Donnerstag, 20. März 2025, 16:30–16:45, H25
Constrained Density Functional Theory with Numeric Atomic Orbitals — •Tavinder Singh1,2 and Harald Oberhofer1,2 — 1University of Bayreuth — 2Bavarian Center for Battery Technology
Even in perfectly crystalline materials, simulation of some phenomena, such as the occurence and transport of polarons, rests on the simulation method’s ability to describe localized charge carriers. This is generally hampered by both, the need to break a system’s symmetry to accommodate such a localized state, and the infamous electron delocalization error of most semi-local density functionals. In this respect, constrained density functional theory (CDFT) has proven to be a viable tool addressing both. Constraining charges to pre-selected localized states naturally breaks the symmetry and mitigates DFT errors. In our contribution, we describe our implementation of CDFT in the FHI-aims package based on Numeric Atomic Orbital (NAOs) projectors. As a prototype, we consider polaron localization in the zero-strain anode material, Li4Ti5O12 (LTO), and compared the computed relative energies and barriers with the literature as benchmark. Our results provide valuable insights into the applicability and accuracy of CDFT for studying localized electronic states in complex materials.
Keywords: CDFT; Polaron; Charge Localization