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Personal profile

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 coordinate the 4th and 5th year undergraduate programmes in Physics, also teaching final year courses in computational 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

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.

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Research Output

A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulations

Bonafé, F. P., Aradi, B., Hourahine, B., Medrano, C. R., Hernández, F. J., Frauenheim, T. & Sánchez, C. G., 14 Jul 2020, In : Journal of Chemical Theory and Computation . 16, 7, p. 4454-4469 16 p.

Research output: Contribution to journalArticle

  • DFTB+: 20.1

    Hourahine, B., Aradi, B., Pecchia, A., Ehlert, S., Bonafé, F. P., Řezáč, J., Buccheri, A., Kranz, J. J., Dominguez, A., van der Heide, T., Kubař, T., Niehaus, T., Mitchell, I., Camacho, C., Sánchez, C. G., Aradi, B., Yu, V., Cevallos, C., Vitkun, C., Penazzi, G. & 1 others, Pankov, Y., 22 Jul 2020

    Research output: Non-textual formSoftware

    Open Access


    Applications of principal modes to imaging, control and surface enhancement in nanoparticles

    Author: McArthur, D., 7 Jun 2018

    Supervisor: Papoff, F. (Supervisor) & Hourahine, B. (Supervisor)

    Student thesis: Doctoral Thesis

    Computer simulation of the growth of ice structures under astronomical conditions

    Author: Miller, J. A., 17 Mar 2017

    Supervisor: Hunt, N. (Supervisor) & Hourahine, B. (Supervisor)

    Student thesis: Master's Thesis



    Ben Hourahine (Recipient), 2007

    Prize: Election to learned society


    Being slightly wrong for fun and profit: large scale semi-empirical modelling of materials

    Ben Hourahine (Speaker)
    3 Aug 2020

    Activity: Talk or presentation typesOral presentation

    Recent DFTB+ news

    Ben Hourahine (Speaker)
    28 Jul 2020

    Activity: Talk or presentation typesInvited talk