Dr Benjamin Hourahine

Senior Lecturer


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.


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


More prizes and awards


Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding
Maag Denis, Böser Josua, Witek Henryk A, Hourahine Ben, Elstner Marcus, Kubař Tomáš
Journal of Chemical Physics (2023)
Hybrid functionals for periodic systems in the density functional tight-binding method
Heide Tammo van der, Aradi Bálint, Hourahine Ben, Frauenheim Thomas, Niehaus Thomas A
Accelerating the density-functional tight-binding method using graphical processing units
Vuong Van-Quan, Cevallos Caterina, Hourahine Ben, Aradi Bálint, Jakowski Jacek, Irle Stephan, Camacho Cristopher
Journal of Chemical Physics (2023)
Erratum : DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (Journal of Chemical Physics (2020) 152 (124101) DOI: 10.1063/1.5143190)
Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye M Y, Dumitrică T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, Jakowski J, Kranz J J, Köhler C, Kowalczyk T, Kubař T, Lee I S, Lutsker V, Maurer R J, Min S K, Mitchell I, Negre C, Niehaus T A, Niklasson A M N, Page A J, Pecchia A, Penazzi G, Persson M P, Řezáč J, Sánchez C G, Sternberg M, Stöhr M, Stuckenberg F, Tkatchenko A, Yu V W-z, Frauenheim T
Journal of Chemical Physics Vol 157 (2022)
Non-destructive imaging of residual strains in GaN and their effect on optical and electrical properties using correlative light–electron microscopy
Naresh-Kumar G, Edwards P R, Batten T, Nouf-Allehiani M, Vilalta-Clemente A, Wilkinson A J, Le Boulbar E, Shields P A, Starosta B, Hourahine B, Martin R W, Trager-Cowan C
Journal of Applied Physics Vol 131 (2022)
Kikuchi pattern simulations of backscattered and transmitted electrons
Winkelmann Aimo, Nolze Gert, Cios Grzegorz, Tokarski Tomasz, Bała Piotr, Hourahine Ben, Trager‐Cowan Carol
Journal of Microscopy Vol 284, pp. 157-184 (2021)

More publications

Professional activities

Being slightly wrong for fun and profit: large scale semi-empirical modelling of materials
Recent DFTB+ news
Multi-Scale Quantum Mechanical Analysis of Condensed Phase Systems
Large-Scale Benchmark of Electronic Structure Solvers with the ELSI Infrastructure
QNUK Level 3 First Aid at Work
DFTB+ goes open source

More professional activities


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