Computational Scientist - QM/MM methods

STFC Daresbury Laboratory, Daresbury, Cheshire, UK

Salary: 38,915 to 43,072 GBP (dependent upon qualifications and experience
and including annual allowance)
Hours: Full Time
Contract Type: Fixed Term (2.5 Years)

About Us

The Science and Technology Facilities Council (STFC) is one of Europe's
largest research organisations. We're trusted to support, enable and
undertake pioneering projects in an amazing diversity of fields. Through
world-class facilities and people, we're driving ground-breaking advances
in science and technology.

About The Role

Multiscale methods combining quantum mechanics with classical molecular
mechanics (QM/MM) are a state of the art approach to modelling the
reactivity of complex chemical systems, ranging from biomolecules to
materials catalysis. The importance of QM/MM was acknowledged in the
awarding of the 2013 Nobel Prize in Chemistry to its inventors and it
continues to grow in popularity as available computational resources
increase.

The ChemShell computational chemistry environment is a leading package
for QM/MM simulations developed at STFC in collaboration with research
groups across the UK and worldwide. A major programme to redevelop
ChemShell as an open-source, python-based application has recently been
completed and additional funding has been secured to pursue new research
directions, including a QM/MM scheme targeting periodic QM codes such as
CP2K and CRYSTAL and advanced density embedding techniques for
spectroscopic applications with NWChem.

We have a vacancy for a talented computational scientist to join the
ChemShell development team led by Tom Keal at Daresbury Laboratory.
The role will involve research and development of new methods in
ChemShell and associated quantum mechanics codes, together with
applications to systems of high topical interest. The post will involve
extensive team-working both within the group and with our project
partners in academia and industry, with the software development work
carried out in close collaboration with the group of Richard Catlow at
University College London.

About You

We are looking for an experienced computational scientist with a PhD in a
relevant field and a good track record of research including significant
contributions to scientific software. A background in computational
chemistry is highly desirable, particularly quantum chemical and/or
multiscale method developments in codes relevant to our research programme
(ChemShell, CP2K, CRYSTAL, NWChem, etc.) or their equivalents. A good
understanding of quantum chemistry and QM/MM methodologies is essential
to the role.

You will be an expert in both compiled and interpreted programming
languages, with experience in the project languages (Python and Fortran
2003) particularly desirable. You will have an appreciation for the
challenges of software development in high performance computing
environments, and experience of parallel programming is an advantage.
You will be able to work independently and as part of a team, and have
the excellent verbal and written communication skills needed to work with
our collaborators and present your work to other scientists.

Benefits

An excellent index linked pension scheme, 30 days leave allowance and
flexi-time are offered. Full details of offered benefits can be found on
STFC's careers pages (http://www.stfccareers.co.uk).

To Apply

Applicants are required to include a cover letter outlining their
suitability for this role. Please also state where you saw this role
advertised.

Applications are handled by UK SBS; to apply please visit our job board
at http://www.topcareer.jobs/Vacancy/irc243292_7742.aspx. Applicants who
are unable to apply online should contact us by telephone on
+44 (0)1793 867000.

The closing date for applications is 3rd January 2018.