Projects per year
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.
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.
1/10/18 → 1/06/22
Project: Research Studentship - Internally Allocated
Research Output per year
A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulationsBonafé, 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 journal › Article
Research output: Non-textual form › Software
Data for: "Determining GaN nanowire polarity and its influence on light emission in the scanning electron microscope"
Data for: "Subgrain structure and dislocations in WC-Co hard metals revealed by electron channelling contrast imaging"
Student thesis: Doctoral Thesis
Supervisor: Hunt, N. (Supervisor) & Hourahine, B. (Supervisor)
Student thesis: Master's Thesis
Activities per year
Activity: Talk or presentation types › Oral presentation