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Finding the possible stopping sites for muons inside a crystalline sample isa key problem of muon spectroscopy. In a previous work, we suggested acomputational approach to this problem, using Density Functional Theorysoftware in combination with a random structure searching approach using aPoisson sphere distribution. In this work we test this methodology further byapplying it to three organic molecular crystals model systems: durene,bithiophene, and tetracyanoquinodimethane (TCNQ). Using the same sets of randomstructures we compare the performance of Density Functional Theory softwareCASTEP and the much faster lower level approximation of Density FunctionalTight Binding provided by DFTB+, combined with the use of the 3ob-3-1 parameterset. We show the benefits and limitations of such an approach and we proposethe use of DFTB+ as a viable alternative to more cumbersome simulations forroutine site-finding in organic materials. Finally, we introduce the MuonSpectroscopy Computational Project software suite, a library of Python toolsmeant to make these methods standardized and easy to use.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Comparison between Density Functional Theory and Density Functional  Tight Binding approaches for finding the muon stopping site in organic  molecular crystals