Contact
Office 2604
School of Physics and Astronomy
James Clerk Maxwell Building
Peter Guthrie Tait Road
The University of Edinburgh
Edinburgh, EH9 3FD
Phone +44 131 650 5824
Email a.hermann@ed.ac.uk
About Me
I hold the Chair of Computational Physics in the School of Physics and Astronomy at the University of Edinburgh. My research is in the field of computational materials science: using first-principles, parameter-free computing methods to predict and understand properties of materials – such as their stability, elastic, electronic, and optical attributes.
As member of the Centre for Science at Extreme Conditions, a part of my research focuses on the occurrence of new, interesting phases of various materials under conditions of extreme compression and high temperatures.
Join the Group
Students interested to join the group for a PhD are always welcome. Research projects can be found on the School’s web pages, together with information on the application process.
Potential undergraduate research projects are listed on the School’s wiki page (requires login).
News
06/2025: Machine learned interatomic potentials code
Tadah, a versatile and agile software package to generate and use machine learned interatomic potentials has been published – see here for documentation and to download the code, and here for the paper describing its features: including a wide range of atomic descriptors, regression methods, and a unique hyperparameter optimisation scheme to enable models that optimise performance, matching computational training data, or experimental observables.
02/2025: Reactions of methane and nitrogen
Methane, CH4, and nitrogen, N2, are two of the most inert molecules. What happens if they are put together and forced (via application of pressure) to interact? As it turns out, two stoichiometric van der Waals compounds form, and remain stable up to very high pressures. Chemical reactions between them can be induced by either pressure (in the megabar regime), or temperature (by laser heating). Calculations are crucial to establish compounds’ compositions, properties, and potential reaction products. This collaborative work, spearheaded by experiments from the Howie group, have just been published in Angewandte Chemie.
01/2025: Milo joins the group
Milo Dixon joins the group as new doctoral student. Milo will work on ternary superhydrides for superconductor applications, in a jointly supervised project with Miriam Peña-Alvarez – welcome to the group, Milo!
11/2024: New funding from the Royal Society
The group has been awarded a Royal Society Exchange Grant to collaborate with the Hamprecht group at Heidelberg University on developing orbital-free density functional theory methods for crystal structure prediction. The grant will support academic exchange between our groups over the next 24 months.
10/2024: Complex ternary metal hydrides
Transition metals can form complex hydrogen-rich anions MHxn-, supported by alkali counter cations. Very hydrogen-rich stoichiometries can emerge, representing a route to stabilise metal polyhydrides at ambient conditions. Here, in collaboration with the Peña Alvarez group from Edinburgh, we demonstrate the high-pressure synthesis of two new hydrides of this type, NaReH8 and NaWH9, along with a sequence of phase transitions down to near-ambient pressure conditions. Our calculations are crucial to confirm the compositions and structures of these compounds. The results have just been published in Inorg. Chem.
09/2024: Yu Cai joins the group
Yu Cai joins the group as new doctoral student. Yu will work on developing machine-learned interatomic potentials for materials under extreme conditions – welcome to the group, Yu!
09/2024: David joins the group
David Lewis joins the group as new doctoral student. David will work on free energy calculations of planetary ices, in a jointly supervised project with Tetsuya Komabayashi from Edinburgh’s School of GeoSciences – welcome to the group, David!
09/2024: Ammonium fluoride under pressure
Ammonium fluoride, NH4F, is an ionic analogue to ice, forming tetrahedrally bonded network structures. However, pressure will eventually break this analogy: as predicted in a recent paper of ours, NH4F will depart from ice-like phases. The confirmation of this prediction, led by our experimental partners in Paris, Rome, and Lausanne, has just been published in Comms. Chem. X-ray diffraction and Raman spectroscopy data is complemented by our calculations that explore the unusual nature of the high-pressure phase transition.
06/2024: Room-temperature superconductor prediction
The main challenge around hydride superconductors is to lower the required operational pressures while retaining high superconducting transition temperatures. Our latest research, published in Proc. Natl. Acad. Sci., might just set the stage for the next big breakthrough. We predict that a ternary La-Sc-H material can exhibit superconductivity above room temperature at 150 GPa, and reach as high as 58°C under pressures up to 250 GPa.
05/2024: Sarah joins the group
Sarah Alnujaim joins the group as new doctoral student. Sarah will work on strongly correlated heavy fermion materials – welcome to the group, Sarah!
