Dr Benjamin Hourahine

Senior Lecturer

Physics

Personal statement

I am in the Computational Nonlinear and Quantum Optics group, and formerly at the Semiconductor Spectroscopy and Devices group, since 2005. My research activities include : Understanding optical and electron microscopy on the micro- and nano-scale; Developing and applying high performance semi-empirical quantum mechanical modelling tools in quantum chemistry and condensed matter physics; Multiscale materials modelling of crystal growth and phase transitions. I teach a final year course in computational physics using parallel computers. I and am the Director of Student Support for the Physics Department and it's NSS champion. | e: benjamin.hourahine@strath.ac.uk | t: 0141 548 2325 | u: cnqo.phys.strath.ac.uk |

Expertise

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Area of Expertise

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.

Prize And Awards

MInstP: Recipient; 2007

More prizes and awards

Publications

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Publications

Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations: Stishenko Pavel, McSloy Adam, Onat Berk, Hourahine Ben, Maurer Reinhard, Kermode James, Logsdail Andrew; Journal of Chemical Physics Vol 161 (2024); https://doi.org/10.1063/5.0209742
Amber free energy tools : Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials: Tao Yujun, Giese Timothy J, Ekesan Şölen, Zeng Jinzhe, Aradi Bálint, Hourahine Ben, Aktulga Hasan Metin, Götz Andreas W, Merz Kenneth M, York Darrin M; Journal of Chemical Physics Vol 160 (2024); https://doi.org/10.1063/5.0211276
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding: van der Heide Tammo, Hourahine Ben, Aradi Bálint, Frauenheim Thomas, Niehaus Thomas A; Physical Review B (Condensed Matter) Vol 109 (2024); https://doi.org/10.1103/PhysRevB.109.245103
IOP roadmap : semiempirical methods: Bannwarth Christoph, Hourahine Ben, Moussa Jonathan; Electronic Structure (2024); https://doi.org/10.1088/2516-1075/ad48ec
Towards spin state tailoring of charged excitons in InGaAs quantum dots using oblique magnetic fields: Barr K, Hourahine B, Schneider C, Höfling S, Lagoudakis K G; Physical Review B: Condensed Matter and Materials Physics Vol 109 (2024); https://doi.org/10.1103/PhysRevB.109.075433
Modern semiempirical electronic structure methods: Dral Pavlo O, Hourahine Ben, Grimme Stefan; Journal of Chemical Physics Vol 160 (2024); https://doi.org/10.1063/5.0196138

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Research

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Professional Activities

Plenary talk: XVIIIth International Conference on Electron Microscopy, Zakopane, Poland, June 2024. Pushing the Limits of Diffraction Imaging in the Scanning Electron microscope for the Structural Characterisation of Semiconductor thin Films and Microstructures: Contributor; 10/6/2024
Invited Talk: Materials Research Society Fall Meeting, US, December 2023. Title: Pushing the Limits of Diffraction Imaging in the Scanning Electron Microscope for the Structural Characterisation of Semiconductor Thin Films and Microstructures: Contributor; 1/12/2023
Journal of Chemical Physics (Journal): Guest editor; 8/7/2023
Journal of Chemical Physics (Journal): Guest editor; 30/11/2022
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

More professional activities

Projects

DTP 2224 University of Strathclyde | Holmes, Aaron Finley: Hourahine, Ben (Principal Investigator) Trager-Cowan, Carol (Co-investigator) Holmes, Aaron Finley (Research Co-investigator); 01-Jan-2024 - 01-Jan-2027
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