Spin parameter optimization for spin-polarized extended tight-binding methods

Autor: Moradi, Siyavash, Tomann, Rebecca, Hendrix, Josie, Head-Gordon, Martin, Stein, Christopher J.

We present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulations. We compare a sequential and global optimization of spin parameter

Externí odkaz: http://arxiv.org/abs/2405.05761

Spin parameter optimization for spin-polarized extended tight-binding methods.

Autor: Moradi S; Department of Chemistry, Technical University of Munich, TUM School of Natural Sciences and Catalysis Research Center, Garching, Germany., Tomann R; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California, USA., Hendrix J; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California, USA., Head-Gordon M; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California, USA., Stein CJ; Department of Chemistry, Technical University of Munich, TUM School of Natural Sciences and Catalysis Research Center, Garching, Germany.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2024 Dec 15; Vol. 45 (32), pp. 2786-2792. Date of Electronic Publication: 2024 Aug 22.