Publications

Roadmap on Advancements of the FHI-aims Software Package

Abbott Joseph W, Mera Acosta Carlos, Akkoush Alaa, Ambrosetti Alberto, Atalla Viktor, Bagrets Alexej, Behler Joerg, Berger Daniel, Bertschi Hannah, Bieniek Björn, Björk Jonas, Blum Volker, Bohloul Saeed, Box Connor L, Boyer Nicholas James, Brambila Danilo Simoes, Bramley Gabriel A, Bryenton Kyle R, Camarasa-Gómez María, Carbogno Christian, Caruso Fabio, Chutia Sucismita, Ceriotti Michele, Csányi Gábor, Dawson William, Delesma Francisco A, Della Sala Fabio, Delley Bernard, DiStasio Robert, Dragoumi Maria, Driessen Sander, Dvorak Marc, Erker Simon, Evers Ferdinand, Fabiano Eduardo, Farrow Matthew R, Fiebig Florian, Filser Jakob, Foppa Lucas, Gallandi Lukas, Garcia Alberto, Gehrke Ralf, Ghan Simiam, Ghiringhelli Luca, Glass Mark, Goedecker Stefan, Golze Dorothea, Gramzow Matthias, Green James A, Grisafi Andrea, Grüneis Andreas, Günzl Johannes Jan, Gutzeit Stefan, Hall Samuel J, Hanke Felix, Havu Ville, He Xingtao, Hekele Joscha, Hellman Olle, Herath Uthpala, Hermann Jan, Hernangómez-Pérez Daniel, Hofmann Oliver T, Hoja Johannes, Hollweger Simon, Hörmann Lukas, Hourahine Benjamin, How Wei Bin, Huhn William P, Hülsberg Marcel, Jacob Timo, Panahian Jand Sara, Jiang Hongbing, Johnson Erin, Jürgens Werner, Kahk Juhan Matthias, Kanai Yosuke, Kang Kisung, Karpov Petr, Keller Elisabeth, Kempt Roman, Khan Danish, Kick Matthias, Klein Benedikt P, Kloppenburg Jan, Knoll Alexander, Knoop Florian, Knuth Franz, Köcher Simone S, Kockläuner Jannis, Kokott Sebastian, Körzdörfer Thomas, Kowalski Hagen-Henrik, Kratzer Peter, Kus Pavel, Laasner Raul, Lang Bruno, Lange Björn, Langer Marcel F, Larsen Ask Hjorth, Lederer Hermann, Lehtola Susi, Lenz-Himmer Maja-Olivia, Leucke Moritz, Levchenko Sergey, Lewis Alan, von Lilienfeld O Anatole, Lion Konstantin, Lipsunen Werner, Lischner Johannes, Litman Yair, Liu Chi, Liu Qing-Long, Liu Songrui, Logsdail Andrew J, Lorke Michael, Lou Zekun, Mandzhieva Iuliia, Marek Andreas, Margraf Johannes T, Maurer Reinhard J, Melson Tobias, Merz Florian, Meyer Jörg, Michelitsch Georg S, Mizoguchi Teruyasu, Moerman Evgeny, Morgan Dylan, Morgenstein Jack, Moussa Jonathan, Nair Akhil S, Nemec Lydia, Oberhofer Harald, Otero-de-La-Roza Alberto, Panadés-Barrueta Ramón L, Patlolla Thanush, Pogodaeva Mariia, Pöppl Alexander, Price Alastair J A, Purcell Thomas A R, Quan Jingkai, Raimbault Nathaniel, Rampp Markus, Rasim Karsten, Redmer Ronald, Ren Xinguo, Reuter Karsten, Richter Norina A, Ringe Stefan, Rinke Patrick, Rittmeyer Simon P, Rivera-Arrieta Herzain I, Ropo Matti, Rossi Mariana, Ruiz Victor, Rybin Nikita, Sanfilippo Andrea, Scheffler Matthias, Scheurer Christoph, Schober Christoph, Schubert Franziska, Shen Tonghao, Shepard Christopher, Shang Honghui, Shibata Kiyou, Sobolev Andrei, Song Ruyi, Soon Aloysius, Speckhard Daniel T, Stishenko Pavel V, Stocco Elia, Tahir Muhammad N, Takahara Izumi, Tang Jun, Tang Zechen, Theis Thomas, Theiss Franziska, Tkatchenko Alexandre, Todorović Milica, Trenins George, Unke Oliver T, Vázquez-Mayagoitia Álvaro, van Vuren Oscar, Waldschmidt Daniel, Wang Han, Wang Yanyong, Wieferink Jürgen, Wilhelm Jan, Woodley Scott, Xu Jianhang, Xu Yong, Yao Yi, Yao Yingyu, Yoon Mina, Yu Victor Wen-Zhe, Yuan Zhenkun, Zacharias Marios, Zhang Igor Ying, Zhang Min-Ye, Zhang Wentao, Zhang Xingchen, Zhao Rundong, Zhao Shuo, Zhou Ruiyi, Zhou Yuanyuan, Zhu Tong

Electronic Structure (2026)

https://doi.org/10.1088/2516-1075/ae8067

Imaging misorientation and strain of single dislocations in GaN using electron backscatter diffraction

Hiller Kieran P, Cios Grzegorz, Winkelmann Aimo, Wheeler John, Parbrook Peter J, Hourahine Ben, Trager-Cowan Carol, Bruckbauer Jochen

Acta Materialia Vol 312 (2026)

https://doi.org/10.1016/j.actamat.2026.122185

DSKO : Dancing through DFTB parametrization

Samtsevych Artem, Song Yihua, van der Heide Tammo, Aradi Balint, Hourahine Benjamin, Maurer Reinhard J, Reuter Karsten, Scheurer Christoph, Panosetti Chiara

Journal of Chemical Theory and Computation Vol 22, pp. 4379-4393 (2026)

https://doi.org/10.1021/acs.jctc.6c00121

DFTB+ ecosystem for modern Fortran software development : tools and interfaces

Hourahine Ben, Aradi Bálint

Psi-k 2025 Conference (2025)

https://doi.org/10.17868/strath.00093843

Recent developments in DFTB+ : a software package for efficient atomistic quantum mechanical simulations

Hourahine B, Berdakin M, Bich J A, Bonafé F P, Camacho C, Cui Q, Deshaye M Y, Díaz Mirón G, Ehlert S, Elstner M, Frauenheim T, Goldman N, González León R A, van der Heide T, Irle S, Kowalczyk T, Kubař T, Lee I S, Lien-Medrano C R, Maryewski A, Melson T, Min S K, Niehaus T, Niklasson A M N, Pecchia A, Reuter K, Sánchez C G, Scheurer C, Sentef M A, Stishenko P V, Vuong V Q, Aradi B

Journal of Physical Chemistry A Vol 129, pp. 5373-5390 (2025)

https://doi.org/10.1021/acs.jpca.5c01146

Roadmap on advancements of the FHI-aims software package

, Abbott Joseph W, Acosta Carlos Mera, Akkoush Alaa, Ambrosetti Alberto, Atalla Viktor, Bagrets Alexej, Behler Jörg, Berger Daniel, Bieniek Björn, Björk Jonas, Blum Volker, Bohloul Saeed, Box Connor L, Boyer Nicholas, Brambila Danilo Simoes, Bramley Gabriel A, Bryenton Kyle R, Camarasa-Gómez María, Carbogno Christian, Caruso Fabio, Chutia Sucismita, Ceriotti Michele, Csányi Gábor, Dawson William, Delesma Francisco A, Sala Fabio Della, Delley Bernard, Jr Robert A DiStasio, Dragoumi Maria, Driessen Sander, Dvorak Marc, Erker Simon, Evers Ferdinand, Fabiano Eduardo, Farrow Matthew R, Fiebig Florian, Filser Jakob, Foppa Lucas, Gallandi Lukas, Garcia Alberto, Gehrke Ralf, Ghan Simiam, Ghiringhelli Luca M, Glass Mark, Goedecker Stefan, Golze Dorothea, Green James A, Grisafi Andrea, Grüneis Andreas, Hourahine Ben

(2025)

https://doi.org/10.48550/arXiv.2505.00125

More publications

Professional Activities

Tackling the Many‑Body Problem in Condensed Matter with Quantum Computing

Participant

1/7/2026

Daresbury DFTB+ school

Organiser

15/6/2026

Electronic Structure Library

Participant

10/2/2026

Molecular hydrogen dissociation in silicon

Speaker

15/9/2025

Modeling defects in Semiconductors

Speaker

13/7/2025

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

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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

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

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