Software and methods to make the muon spectroscopist's life easier
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 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.
Comparison between Density Functional Theory and Density Functional Tight Binding approaches for finding the muon stopping site in organic molecular crystals
The Journal of Chemical Physics, 150, 154301, (2019)
Expanding on our previous use of AIRSS to find the muon stopping site, this paper focuses on its application to organic molecules and shows how the tight binding software DFTB+, combined with the 3ob-3-1
parameter set, can produce satisfying results for it in a fraction of the time required by DFT simulations.
A Muon Spectroscopic and Computational Study of the Microscopic Electronic Structure in Thermoelectric Hybrid Silicon Nanostructures
J. Phys. Chem. C, 124, 18, 9656–9664, (2020)
Phenylacetylene-capped silicon nanoparticles have attracted interest as a novel thermoelectric material. In this paper, we report a combined muon spectroscopic (μSR) and computational study of this material in solution to investigate the microscopic electronic structure of this system.
Computational prediction of muon stopping sites: A novel take on the unperturbed electrostatic potential method
The Journal of Chemical Physics, 153, 044111 (2020)
In this work, we present a software implementation of the Unperturbed Electrostatic Potential (UEP) Method: an approach used for finding the muon stopping site in crystalline materials. The UEP method requires only one DFT calculation, necessary to compute the electronic density of the host material.
Mudirac: A Dirac equation solver for elemental analysis with muonic X‐rays
X-Ray Spectrometry,1–17, (2020)
In this work, we present mudirac: a new open‐source software for the integration of the radial Dirac equation developed specifically for muonic atoms. The software can be used to predict frequencies and transitions probabilities between levels of the muonic atom, which are useful for the interpretation of muonic X‐ray spectra in elemental analysis.
Observation of a molecular muonium polaron and its application to probing magnetic and electronic states
Phys.Rev.B 104,064429, (2021)
Here, we give evidence for the detection of a muonium state that propagates in a molecular semiconductor lattice via thermally activated dynamics: a muonium polaron.
Low-temperature magnetic crossover in the topological kagome magnet TbMn6Sn6
Communications Physics volume 5, Article number: 107 (2022)
Here, we explore magnetic correlations in the recently identified topological kagome system TbMn6Sn6 using muon spin rotation, combined with local field analysis and neutron diffraction. Our studies identify an out-of-plane ferrimagnetic structure with slow magnetic fluctuations which exhibit a critical slowing down below T^{*}C1 ≃ 120 K and finally freeze into static patches with ideal out-of-plane order below TC1 ≃ 20 K.
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.
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 presents 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.
Computer Simulations for Interpreting μSR Experiments
International Advanced School on Muon Spectroscopy. 15-22 August 2019, Rutherford Appleton Laboratory, Harwell, UK.
This talk presents the key concepts and the main approximations used in our computer models. The talk discusses Density Functional Theory (DFT), briefly presents some of the current codes that implement DFT and how these different codes can be used to study muonated crystalline systems. In particular, the talk presents all the methods that we developed to predict the muon stopping site in crystalline systems.
The Ada Lovelace Project on Muon Spectroscopy
2020 Edition Muon Site Calculation Meeting (Virtual Edition). Friday 4th September, 2020.
In this talk, we presented the work that we are doing -and plan to do- as part of a grant that we obtained from Ada Lovelace Centre for the development of muon software. The main objective of this grant is the development of a sustainable and user-friendly software platform that can be used for developing software for interpreting muon experiments.
Scientific Computing for Muons: the Muon Spectroscopy Computational Project
Muon Jamboree! (Virtual Edition). 13th-16th December, 2021.
In this talk, we presented the Muon Spectrocopy Computational Project to the worlwide muon community.
Muon Galaxy: Extending Galaxy for Muon Science
Galaxy Community Conference 2021 (Virtual Edition). 28th June - 10th July, 2021.
In this talk, we presented our newly developed Galaxy instance, Muon Galaxy, to the global Galaxy community.
MuSpinSim: spin dynamics calculations for muon science
15th International Conference on Muon Spin Rotation, Relaxation and Resonance. 28th August - 2nd September, 2022.
In this talk, we presented our MuSpinSim, the latest addition to the MSCP, to the global muon community.
Muon Galaxy: Facilitating FAIR data analysis in muon science
RSECon 2022. 6th-8th September, 2022.
In this talk, we presented a full version of Muon Galaxy and stressed its capabilities to perform FAIR analysis in muon science.
Muon Galaxy – an open web platform for computational muon science
NOBUGS 2022. 19th-22th September, 2022.
The goal of the NOBUGS (New Opportunities for Better User Group Software) Conference Series is to foster collaboration and exchange between scientists and IT professionals working on software for X-ray, neutron and muon sources from around the world. We presented Muon Galaxy to this community.