Applications are invited for a postdoctoral position in the Theory Group of the Department of Physics at the University of Warwick, working with Dr Nicholas Hine. The project involves research in the area of theoretical spectroscopy within the ONETEP code.

The ONETEP linear-scaling density-functional theory (DFT) program (www.onetep.org) is the leading code of its kind, with the capability to simulate systems consisting of thousands to tens of thousands of atoms with first-principles accuracy. ONETEP has been successfully applied to problems in, eg, nanomaterials [1], biochemistry [2], and molecular spectroscopy [3]. The distinctive feature of ONETEP is its use of a minimal set of local orbitals or non-orthogonal generalised Wannier functions (NGWFs) adaptively optimised in situ to describe the electronic structure. This provides accuracy equivalent to leading plane-wave DFT methods and much greater efficiency for large simulations.

The present project is the Flagship Project of the CCP9 materials simulation community, the overarching aim of which is to expand the regime of applicability of the ONETEP code from the ground state to excited states of systems in complex environments. This will be done via more accurate approximations for the electron-electron interactions, seamless embedding of different levels of theory for describing complex materials systems, and the ability to describe the dynamics of systems in excited states. These developments will be brought to bear on grand-challenge problems including new materials for flexible and cheap organic photovoltaics and other optoelectronic devices.

The post is up to 2 years in duration and available from July 2017. Please note that the project ends in December 2019 so start dates between July and November 2017 will be considered. This post will be based at the University of Warwick, and there is a linked position funded via the same project available at Imperial College London: candidates interested in either position should contact Nicholas Hine ([email protected]) and Arash Mostofi ([email protected]) to indicate whether they intend to apply for both. The main target of the Warwick project is new functionality for evaluation of excited state forces, enabling geometry relaxation, molecular dynamics within the excited state. This will be applied to theoretical prediction of fluorescence properties and excited state dynamics.

Candidates should possess a solid background in density-functional theory and previous experience in first principles calculations on molecular or materials systems. They should show a strong interest and aptitude for theoretical development and scientific computing. Experience in theoretical spectroscopy and TDDFT is desirable, as is experience in the development of high performance computing codes on large-scale parallel architectures.

Apply here:

https://atsv7.wcn.co.uk/search_engine/jobs.cgi?SID=amNvZGU9MTY0Mzg4NyZ2dF90ZW1wbGF0ZT0xNDU3Jm93bmVyPTUwNjI0NTImb3duZXJ0eXBlPWZhaXImYnJhbmRfaWQ9MCZ2YWNfeHRyYTUwNjI0NTIuNTJfNTA2MjQ1Mj0yMzk5NTcmcG9zdGluZ19jb2RlPTYzNQ==

[1] G. C. Constantinescu, N. D. M. Hine, Multi-purpose Black-Phosphorus/hBN heterostructures, Nano Letters, 16, 2586 (2016).
[2] D. J. Cole, A. W. Chin, N. D. M. Hine, P. D. Haynes and M. C. Payne, Towards ab initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex, J. Phys. Chem. Lett. 4, 4206 (2013).
[3] T. J. Zuehlsdorff, P. D. Haynes, F. Hanke, M. C. Payne, and N. D. M. Hine, Solvent effects on electronic excitations of an organic chromophore, J. Chem. Theory Comput. 12, 1853 (2016).