Postdoctoral-fellow position in code development and applications in linear-scaling DFT, tight-binding methods and QM/MM

A position is envisaged to become available around February 2018 at UCD in code development and applications in linear-scaling DFT, tight-binding methods and QM/MM methods. Applicants with strong skills in Fortran, MPI, Open-MP and Python/Perl are requested to apply, with an equally strong record in PBC-based (linear-scaling) DFT and tight-binding methods. Those experienced in QM/MM methods and excited-state dynamics will be given special attention. Experience in MD simulation of liquid water, and especially at interfaces with metal oxides, via TB-MD, linear-scaling DFT, QM/MM and reactive potentials is also valued. Knowledge of massively-parallel HPC, Unix-system administration and compiling/numerical-library nous is important, coupled with a good working knowledge of MD with empirical and polarisable potentials.

The position is for up to 2 years.

Applications should be made to Prof. Niall English (Chem Eng, UCD) before/by 5^th December, via e-mail at: [email protected]

Please include a very detailed CV, names and contact details of at least three referees, and a very detailed application letter where you address each and every one of the above-mentioned desiderata – how you fit in and what you can do, and have done. Another mandatory feature is an in-depth summary of HPC skills and Fortran-programming projects and accomplishments, together with demonstrable code-parallelisation and optimisation activities. Selected codes authored as exemplars of coding prowess may well be requested if your application is to be taken further.

If such comprehensive documents are not furnished, or if it is clear that the applicant is essentially a code ‘user’ (especially of less relevant software) with little coding skills, then it is regretted that the application e-mail cannot, in all likelihood, be replied to, given the need to focus on more relevant applicants. Should this arise, please understand that no offence is intended.

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Four PhD positions in DFT-MD modelling of metal-oxide surfaces, and interfaces with water

Four PhD positions will become available around March 2018 at UCD in DFT-MD modelling of metal-oxide surfaces, and interfaces with water. Code development will also be a feature, in terms of setting up and running simulations and also for post-simulation trajectory analysis. Applicants with a good background in Physics, Chemistry and solid coding skills in Fortran, C and Python/Perl are requested to apply. Any applicants having some experience with molecular-simulation methods are especially welcome to apply. Any experience of MD and empirical potentials will also be valued, particularly for water. Knowledge of Unix and compiling is a plus. Excellent English-language skills and verbal and written communication is key, coupled with a capacity to give clear and effective presentations.

Applications should be made to Prof. Niall English (Chem Eng, UCD) before/by 8^th December, via e-mail at: [email protected]

Please include a very detailed CV, names and contact details of at least three referees, and a very detailed application letter where you address each and every one of the above-mentioned desiderata – how you fit in and what you feel you can do, and have done. A reasonably-detailed summary of programming projects, interests and accomplishments is needed. If such documents are not furnished, or if it is clear that the applicant has little coding or writing skills, then it is regretted that the application e-mail cannot, in all likelihood, be replied to, given the need to focus on more relevant applicants. Should this arise, please understand that no offence is intended.