1. Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals
- Author
-
Samuel Jackson, Simone Sturniolo, and Leandro Liborio
- Subjects
Physics ,Software suite ,Muon ,010304 chemical physics ,business.industry ,Muonium ,FOS: Physical sciences ,General Physics and Astronomy ,Computational Physics (physics.comp-ph) ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,Tight binding ,Software ,Crystal model ,0103 physical sciences ,CASTEP ,Density functional theory ,Statistical physics ,Physical and Theoretical Chemistry ,business ,Physics - Computational Physics - Abstract
Finding the possible stopping sites for muons inside a crystalline sample is a key problem of muon spectroscopy. In a previous study, we suggested a computational approach to this problem when dealing with muonium, the pseudoatom formed by a positive muon that has captured an electron, using density functional theory software in combination with a random structure searching approach that relies on a Poisson sphere distribution. In this work, we test this methodology further by applying it to muonium in three organic molecular crystal model systems: durene, bithiophene, and tetracyanoquinodimethane. Using the same sets of random structures, we compare the performance of density functional theory software CASTEP and the much faster lower level approximation of Density Functional Tight Binding provided by DFTB+ combined with the use of the 3ob-3-1 parameter set. We show the benefits and limitations of such an approach, and we propose the use of DFTB+ as a viable alternative to more cumbersome simulations for routine site-finding in organic materials. Finally, we introduce the Muon Spectroscopy Computational Project software suite, a library of Python tools meant to make these methods standardized and easy to use.
- Published
- 2019