Skip to main content Skip to navigation

Prof. Nicholas Hine


I am a Professor in the Theory Group in the Department of Physics. My research involves theory and simulation of nanomaterials. I am a developer of the ONETEP Linear-Scaling Density Functional Theory Package, which enables us to perform realistic simulations of large systems comprising thousands of atoms. This allows us to study complex systems such as proteins, heterostructure interfaces, layered materials, molecular crystals, and semiconductor nanocrystals.

I am a member of the UKCP Consortium, a High-End Consortium for access to the ARCHER supercomputer, and I am a member of the CCP9 Working Group, and PI of the current CCP9 Flagship Project. I am also a major user of Warwick's local HPC facilities, via the Scientific Computing Research Technology Platform, and the ATHENA system of the HPC Midlands Plus.

Current Projects

My work involves two main strands at the moment, both related by links to theoretical spectroscopy and simulation of large, complex nanomaterial systems. The first area is modelling of chromophores and their interactions with their environment, for example photoactive molecules in solvent, at surfaces, and within biological systems.

I am the author of a new python-based workflow package for theoretical spectroscopy calculations on molecules in explicit solvent, named ESTEEM. It can be used to develop Machine Learned Interatomic Potentials for ground and excited states (based eg on LR-TDDFT) to perform simulations of emission and absorption spectra.

Iterative improvement of MAE for MLIPs based on cluster calculations

The second area is 2D materials, with the novel emerging field of twistronics being a particular current interest. In recent years I have also worked on energy materials (eg OPVs, singlet-fission materials, TiO2) and biological systems (eg light-harvesting complexes).


I am currently advertising a project associated with the EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems. This project will focus on 2D Material Heterostructures and novel Twistronic Devices, and suits strong candidates with interests such as simulation of real-world systems, coding, machine learning and method development.

Aside from specific opportunities, I am always looking to recruit excellent students and I welcome enquiries from interested candidates, particularly those with a strong inclination towards theoretical and computational methods, and an interest in simulation of nanomaterials. I am interested in hearing from prospective PhD students, particularly anyone who might be candidates for schemes such as as the Chancellor's International Fellowships. Please contact me if you are interested, and also see the Prospective Students page.

A visualisation of a 9000-atom segment of the Fenna Matthews Olson Pigment-Protein complex:

Other Research

Please do contact me also if you have ideas of your own that are amenable to study with large-scale electronic structure methods!


In 2020-21 I am teaching the following modules

In the past I have also taught:

Nicholas Hine

Contact details:

Address: Department of Physics, University of Warwick, Coventry, CV4 7AL

Office: PS140

Telephone: (+44) 02476 574415

Fax: (+44) 02476 523376