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Publications

  • Computer Simulations for Interpreting µSR Experiments: Beyond DFT \ Muon Spectroscopy User Meeting: Future Developments and Site Calculations. 17 July 2018, The Cosener’s House, Abingdon, UK.\ This presentation discusses the computational methods that we had developed so far to estimate the muon stopping site in crystalline materials. The key new concept is the development of methods based on calculations other than ab-initio calculations. The idea is that the new calculations are computationally faster than the purely ab initio ones. One of the methods that I have tested is the DFT-based Tight-Binding.

  • CalcALC: a user tool for predicting and interpreting ALC and QLCR spectra \ Muon Spectroscopy User Meeting: Future Developments and Site Calculations. 17 July 2018, The Cosener’s House, Abingdon, UK.

  • Computer Simulations for Interpreting μSR Experiments\ The 2018 ISIS Muon Spectroscopy Training School. 22 March 2018, Rutherford Appleton Laboratory, Harwell, UK.\ This talk presentes the key concepts and the main approximations used in our computer models, and also discusses why some of these approximations are relevant to muon experiments. In particular, there is a brief introduction to Density Functional Theory (DFT) and how it can be used to study muonated molecular and crystalline systems. This talk also presents the basis for the method that we are developing to predict the muon stopping sites in crystalline materials.

  • Computational Prediction of Muon Stopping Sites Using AIRSS\ The Journal of Chemical Physics, 148, 134114 (2018)\ The stopping site of the muon in a muon-spin relaxation experiment (mu+SR) is generally unknown and there few techniques that can be used to determine the muon stopping site. In this work, we propose a purely theoretical method that can be used to predict muon stopping sites in crystalline materials using only computer simulations.

  • Exploring the Temperature Dependent Solid-State ALC Spectrum of the C6H6Mu• Radical with Ab-Initio Simulation Techniques\ JPS Conf. Proc. 21, 011036 (2018)\ In this work, we used a number of different computational techniques to study the temperature dependence of the Avoided Level Crossing spectrum of crystalline benzene.

  • Computational Prediction of Muon Stopping Sites in Silicon\ The 14th International Conference on Muon Spin Rotation, Relaxation and Resonance. 30 June 2017, Sapporo, Japan.\ This work focuses on the paramagnetic states formed by muons in semiconductors. In particular, it revisits the case of muons in pure Si, and uses a combination of computational methods to estimate the muon stopping sites.