Dr Benjamin Hourahine

Senior Lecturer

Physics

Personal statement

I have been based in the Semiconductor Spectroscopy and Devices group in the department of Physics since 2005, providing a theoretical counterpart to the experimental activities of this group. At present my research activities are in three main areas of computational and theoretical nanoscience: Understanding optical and electron microscopy on the nanoscale; Developing and applying semi-empirical quantum mechanical modelling tools in quantum chemistry and condensed matter physics; Multiscale materials modelling of crystal growth and phase transitions. I teaching final year courses in computational and complex physics, advanced solid state physics and nanoscience. | e: benjamin.hourahine@strath.ac.uk | t: 0141 548 2325 | u: http://ssd.phys.strath.ac.uk/ | Industrial Relevance The large scale materials science and quantum-chemistry package I co-develop ( DFTB+ ) is commercially licensed to companies including BIOVIA. Expertise & Capabilities Theoretical solid state and condensed matter physics Quantum chemstry and computational chemistry Machine learning for image analysis and computational chemistry High performance and accuracy Nano-Photonics and Plasmonics Large scale density functional and density functional-based methods Joint developer of commercialised materials science / quantum chemistry software Extensive experience with large scale parallel computational systems - developed TIER 0 ready multi-thousand compute core codes.

Expertise

Has expertise in:

    Theoretical solid state and condensed matter physics

    Quantum chemstry and computational chemistry

    High performance and accuracy Nano-Photonics and Plasmonics

    Large scale density functional and density functional-based methods

    Joint developer of commercialised materials science / quantum chemistry software

    Extensive experience with large scale parallel computational systems - developed TIER 0 ready multi-thousand compute core codes.

Prizes and awards

MInstP
Recipient
2007

More prizes and awards

Publications

Challenges for large scale simulation : general discussion
Brandenburg Jan Gerit, Burke Kieron, Civalleri Bartolomeo, Cole Daniel J, Csányi Gábor, David Grégoire, Gidopoulos Nikitas I, Gowland Duncan, Helgaker Trygve, Herbst Michael F, Hourahine Ben, Irons Tom JP, Jacob Christoph R, Loos Pierre-François, Mehta Nisha, Mulay Manasi R, Neugebauer Johannes, Pernal Katarzyna, Pribram-Jones Aurora, Romaniello Pina, Ryder Matthew R, Savin Andreas, Sirbu Dumitru, Skylaris Chris-Kriton, Truhlar Donald G, Wetherell Jack, Yang Weitao
Faraday Discussions Vol 224, pp. 309-332 (2020)
https://doi.org/10.1039/D0FD90024A
New density-functional approximations and beyond : general discussion
Brandenburg Jan Gerit, Burke Kieron, Cancio Antonio, Erhard Jannis, Fromager Emmanuel, Ghosal Abhisek, Gidopoulos Nikitas, Gori-Giorgi Paola, Helgaker Trygve, Hourahine Ben, Jacob Christoph R, Kooi Derk, Maitra Neepa, Mulay Manasi R, Pernal Katarzyna, Pribram-Jones Aurora, Reining Lucia, Romaniello Pina, Ryder Matthew R, Savin Andreas, Skylaris Chris-Kriton, Teale Andrew M, Tozer David, Truhlar Donald G, Yang Weitao
Faraday Discussions Vol 224, pp. 166-200 (2020)
https://doi.org/10.1039/D0FD90023K
ELSI -- An open infrastructure for electronic structure solvers
Yu Victor Wen-zhe, Campos Carmen, Dawson William, García Alberto, Havu Ville, Hourahine Ben, Huhn William P, Jacquelin Mathias, Jia Weile, Keçeli Murat, Laasner Raul, Li Yingzhou, Lin Lin, Lu Jianfeng, Moussa Jonathan, Roman Jose E, Vázquez-Mayagoitia Álvaro, Yang Chao, Blum Volker
Computer Physics Communications Vol 256 (2020)
https://doi.org/10.1016/j.cpc.2020.107459
Anomalous Ising freezing times
Denholm J, Hourahine B
Journal of Statistical Mechanics: Theory and Experiment Vol 2020 (2020)
https://doi.org/10.1088/1742-5468/abb0df
Advances in electron channelling contrast imaging and electron backscatter diffraction for imaging and analysis of structural defects in the scanning electron microscope
Trager-Cowan C, Alasmari A, Avis W, Bruckbauer J, Edwards P R, Hourahine B, Kraeusel S, Kusch G, Jablon B M, Johnston R, Martin R W, McDermott R, Naresh-Kumar G, Nouf-Allehiani M, Pascal E, Thomson D, Vespucci S, Mingard K, Parbrook P J, Smith M D, Enslin J, Mehnke F, Kneissl M, Kuhn C, Wernicke T, Knauer A, Hagedorn S, Walde S, Weyers M, Coulon P-M, Shields P A, Zhang Y, Jiu L, Gong Y, Smith R M, Wang T, Winkelmann A
IOP Conference Series: Materials Science and Engineering Vol 891 (2020)
https://doi.org/10.1088/1757-899X/891/1/012023
DFTB+ : 20.1
Hourahine Ben, Aradi Bálint, Pecchia Alessandro, Ehlert Sebastian, Bonafé Franco P, Řezáč Jan, Buccheri Alex, Kranz Julian J, Dominguez Adriel, van der Heide Tammo, Kubař Thomas, Niehaus Thomas, Mitchell Izaac, Camacho Cristopher, Sánchez Cristián G, Aradi Bálint, Yu Victor, Cevallos Caterina, Vitkun Chris, Penazzi Gabrielle, Pankov Yuri
(2020)
https://doi.org/10.5281/zenodo.3956552

More publications

Professional activities

Being slightly wrong for fun and profit: large scale semi-empirical modelling of materials
Speaker
3/8/2020
Recent DFTB+ news
Speaker
28/7/2020
Multi-Scale Quantum Mechanical Analysis of Condensed Phase Systems
Organiser
27/7/2020
Large-Scale Benchmark of Electronic Structure Solvers with the ELSI Infrastructure
Contributor
4/3/2019
QNUK Level 3 First Aid at Work
Recipient
11/1/2018
DFTB+ goes open source
Speaker
16/6/2017

More professional activities

Projects

Deep-Learning-Enhanced quantum Chemistry: Pushing the limits of materials discovery
Hourahine, Ben (Principal Investigator)
01-Jan-2019 - 31-Jan-2019
Doctoral Training Partnership 2018-19 University of Strathclyde | Starosta, Bohdan
Hourahine, Ben (Principal Investigator) Edwards, Paul (Co-investigator) Starosta, Bohdan (Research Co-investigator)
01-Jan-2018 - 01-Jan-2022
Quantitative non-destructive nanoscale characterisation of advanced materials
Hourahine, Ben (Principal Investigator) Edwards, Paul (Co-investigator) Roper, Marc (Co-investigator) Trager-Cowan, Carol (Co-investigator) Gunasekar, Naresh (Research Co-investigator)
"To satisfy the performance requirements for near term developments in electronic and optoelectronic devices will require pioneering materials growth, device fabrication and advances in characterisation techniques. The imminent arrival of devices a few atoms thick that are based on lighter materials such as graphene or boron nitride and also advanced silicon and diamond nano-structures. These devices pose new challenges to the currently available techniques for producing and understanding the resulting devices and how they fail. Optimising the performance of such devices will require a detailed understanding of extended structural defects and their influence on the properties of technologically relevant materials. These defects include threading dislocations and grain boundaries, and are often electrically active and so are strongly detrimental to the efficiency and lifetimes of nano-scale devices (a single badly-behaved defect can cause catastrophic device failure). These defects are especially problematic for devices such as silicon solar cells, advanced ultraviolet light emitting diodes, and advanced silicon carbide and gallium nitride based high power devices (used for efficient switching of large electrical currents or for high power microwave telecoms). For graphene and similar modern 2D materials, grain boundaries have significant impact on their properties as they easily span the whole size of devices.

Resolving all of these problems requires new characterisation techniques for imaging of extended defects which are simultaneously rapid to use, are non-destructive and are structurally definitive on the nanoscale. Electron channelling contrast imaging (ECCI) is an effective structural characterisation tool which allows rapid non-destructive visualisation of extended crystal defects in the scanning electron microscope. However ECCI is usually applied as a qualitative method of investigating nano-scale materials, has limitations on the smallest size features that it can resolve, and suffers from difficulties in interpreting the resulting images. This limits this technique's ability to work out the nature of defects in these advanced materials.

We will make use of new developments in energy resolving electron detectors, new advances in the modelling of electron beams with solids and the knowledge and experience of our research team and partners, to obtain a 6 fold improvement in the spatial resolution of the ECCI technique. This new energy-filtered way of making ECCI measurements will radically improve the quality of the information that can be obtained with this technique. We will couple our new capabilities to accurately measure and interpret images of defects to other advanced characterisation techniques. This will enable ECCI to be adopted as the technique of choice for non-destructive quantitative structural characterisation of defects in a wide range of important materials and provide a new technique to analyse the role of extended defects in electronic device failure."
01-Jan-2017 - 30-Jan-2021
Doctoral Training Partnership (DTP 2016-2017 University of Strathclyde) | Denholm, James
Hourahine, Ben (Principal Investigator) Henrich, Oliver (Co-investigator) Denholm, James (Research Co-investigator)
01-Jan-2016 - 28-Jan-2020
Industrial Case Account 2014 | Pascal, Elena
Trager-Cowan, Carol (Principal Investigator) Hourahine, Ben (Co-investigator) Pascal, Elena (Research Co-investigator)
01-Jan-2014 - 31-Jan-2019
BTG: GlaMM Workshops
Cheung, David (Principal Investigator) Hourahine, Ben (Co-investigator) Johnston, Karen (Principal Investigator) Nicholls, William (Co-investigator)
GlaMM (Glasgow Multiscale Modelling) is a group that aims to improve connections between modellers in various departments in Strathclyde and the Glasgow area universities. The BTG grant enabled GlaMM to set up a series of workshops, based in Strathclyde University during the spring term of 2014, focusing on topics aligned with selected TIC themes. The meeting topics were: Solar Cells and Intelligent Lighting, Water Treatment and Management, and Bionanotechnology. The workshops each aimed to
• facilitate collaborations to tackle challenging problems at various length scales and across multiple disciplines.
• establish a framework for interdepartmental and inter-faculty collaborations leading to future grant proposals.

Opportunities and next steps
As outlined above, the workshops have helped establish a network between researchers in various departments across Strathclyde, and has improved communication between experimentalists and modellers.
In addition, we have also learned some lessons from the workshops that will be valuable for future event organisation:
• Participating in a workshop takes time and it can be difficult to find compromise dates that suit many people, especially coming up to exam time. A better approach may be to have shorter events, such as a seminar and coffee series.
• Using TIC themes for the workshops worked well, and another idea that would help to focus the interaction is to aim for a specific funding opportunity. The membership of GlaMM is very diverse so it is not possible to find a single possibility that fits all, and instead GlaMM will now focus on 2-3 relevant funding possibilities from EPSRC or H2020 and invite GlaMM members to attend targetted meetings to contribute to a proposal.
• Currently, we are discussing how to further raise the profile of GlaMM and what it can offer. We are looking into options for website development that would make GlaMM visible externally and also provide a showcase for modelling activities in Strathclyde.
The preparation of future funding proposals and other activities will aim to create a sustainable and vibrant modelling network in Strathclyde.
01-Jan-2014 - 30-Jan-2014

More projects