Computational prediction of muon stopping sites: A novel take on the unperturbed electrostatic potential method

Finding the stopping site of the muon in a muon-spin relaxation experiment is one of the main problems of muon spectroscopy, and computational techniques that make use of quantum chemistry simulations can be of great help when looking for this stopping site. The most thorough approach would require...

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Veröffentlicht in:	The Journal of chemical physics 2020-07, Vol.153 (4), p.044111-044111
Hauptverfasser:	Sturniolo, Simone, Liborio, Leandro
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Computer simulation Crystal structure Crystallinity Density functional theory Mathematical analysis Minima Muon spin relaxation Quantum chemistry Software System effectiveness Utilities
Online-Zugang:	Volltext
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