Dear all,

Applications are invited for two computational scientist posts at the Computational Chemistry Group at STFC:

(i) Computational Scientist / Multiscale Modeller (DL_MESO) @ http://www.topcareer.jobs/Vacancy/irc186433_5277.aspx

(ii) Computational Scientist / Classical Applications Developer (DL_POLY) @ http://www.topcareer.jobs/Vacancy/irc186473_5280.aspx

These are great opportunities for talented individuals with their strengths in software engineering and classical methodologies, and their harts at science and modelling.

For further information on the vacancies (also displayed below) and how to apply follow the links above.

Ilian Todorov
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Dr. Ilian T. Todorov
SC Department, STFC - Daresbury Laboratory
Sci-Tech Daresbury, Keckwick Lane, Daresbury
Warrington WA4 4AD, Cheshire, United Kingdom

Web: http://stfc.ac.uk/SCD/research/app/40491.aspx
Email: [email protected]
Tel: (+44) 0 1925 60 3681
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(i) Computational Scientist / Multiscale Modeller
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Salary: £36,033 to £37,534 (dependent upon experience)
Contract: Two Years Full Time
Location: STFC Daresbury Laboratory

Background
A vacancy exists for a two year fixed term Computational Scientist at Scientific Computing Department, STFC Daresbury Laboratory. The role will facilitate computer modelling of fluid systems at multiple length and time scales, managing development of the parallel mesoscale modelling package DL_MESO to act as a bridge between atomistic and continuum fluid dynamics methods. Modelling at multiple length and time scales is becoming a vital tool in many areas of science and engineering, particularly for complex systems with properties determined by interactions at different scales. The ability to move between length and time scales will be important for the future of grand challenge applications such as computer aided formulation of liquid products, studying the mechanical properties of medicinal nanocarriers and the explicit modelling of blood flows.

List of Duties / Work Programme / Responsibilities
The post holder will join the DL_MESO project team and will take immediate responsibility for leading the planning, implementation, development, testing and optimisation of mesoscale modelling methods within its parallel program framework. Emphasis will be placed on coordinating developments with other codes at different length and time scales, e.g. DL_POLY_4 for classical molecular dynamics, to link together different modelling methods and ease transitions between them. Dependent on applicant experience duties may include management of DL_MESO related projects and staff at SCD.

The work will involve intensive collaboration with partners in both academia (including collaborations involving CCP5 and UKCOMES) and commercial organisations via the Hartree Centre (e.g. IBM, Intel, Unilever) based in the UK and the EU. It will be carried out on a number of high-end computational facilities such as the Hartree Centre BG/Q and iDataPlex architectures as well as on the ARCHER national service (Cray XC30). The post holder duties will also include maintenance of existing code and repositories and scientific/programming support to researchers at collaborating institutions. The post holder will be expected to use a range of software development and testing tools as well as new computational chemistry and materials modelling tools in carrying out computational research.

Personal Skills and Attributes
Due to the intrinsic complexity of massively parallel, domain-decomposition codes such as DL_MESO, we require an experienced and talented software developer with a proven track record of successfully working on codes of this type. The successful candidate will be capable of adaptive thinking and advanced problem solving in the context of an advanced software development project.

The ability to design, specify and implement complex algorithms in software is essential.

The successful candidate will have a pragmatic and flexible approach to the use of variety of computational science and high performance computing methodologies, and ideally knowledge of and experience in a number of the following ones:
1. Classical particle-based methods (molecular dynamics, dissipative particle dynamics) for the simulation of complex chemical systems.
2. Statistical mechanics-based methods (Lattice Boltzmann, Lattice Gas Cellular Automata) for the simulation of complex fluids.
3. Computational fluid dynamics.
4. Parallelisation techniques using MPI and OpenMP parallel paradigms.
5. Optimisation of software for distributed memory parallel systems, including optimisation of communications, load balancing and input/output.
The person must demonstrate that they will be able to carry out the responsibility for planning, implementation, development, testing and optimisation of various mesoscopic modelling algorithms within the parallel program frameworks of DL_MESO’s codes. This will require knowledge of Fortran90/95 and C++ within Unix/Linux environments. Experience in writing or modifying parallel computational science software, especially DL_MESO or DL_POLY_4, will be highly advantageous.

Any other Relevant Information
The post holder will be expected to communicate with and travel to computational chemistry and engineering groups involved in the implementation of mesoscale and multiscale modelling in the UK and Europe as well as other stakeholder beneficiaries of the proposed development (CCP5, UKCOMES).

For an informal discussion about this role please contact: Dr. I. Todorov, 01925 603681, email [email protected]

Online applications only, please submit a covering letter and CV. No Agencies.

The closing date for applications is 17 April 2015.

We want to make our application process as easy for you as we possibly can. If you experience any problems in applying for this job, or have any feedback for us about the application process, please contact us on 01793 867003 (8.30am – 5.00pm Monday to Friday). Please quote the appropriate IRC reference number when calling.

(ii) Computational Scientist / Classical Applications Developer
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Salary: £28,384 to £37,534 (dependent upon experience)
Contract: Three Years Full Time
Location: STFC Daresbury Laboratory

Background
A vacancy exists for a three (3) year fixed term Computational Scientist at Scientific Computing Department, STFC Daresbury Laboratory. The role will facilitate the research objectives of the “Energy Materials : Computational Solutions” consortium (University of Bath, UCL and STFC, see http://www.energy-materials.org.uk/) by enhancing the methodological capabilities of DL_POLY_4 with project-focused developments. These will include thermal conductivity, chemical potential driven interactions and Reactive Force Fields e.g. (EVB, REAXFF) as necessary components for characterisation of transport and related phenomena in fuel cells, thermo-electrics, photovoltaics, and batteries. Improving the understanding of these phenomena and their relation the underlying chemical processes will help the design of novel super-efficient and environmentally friendly devices, and will involve collaboration with industrial end users within the project (Johnson Matthey and Sharp) and others.

List of Duties / Work Programme / Responsibilities
The post holder will join the DL_POLY project team and will take immediate responsibility for the planning, implementation, development, testing and optimisation of algorithmic modules within the parallel program framework of DL_POLY_4. The work will involve intensive collaboration will partners at University of Bath and UCL and will be carried out on a number of high-end computational facilities at the Hartree Centre (BG/Q and iDataPlex architectures) as well as on the ARCHER national service (Cray XC30). The post holder duties will also include maintenance of existing code and repositories and scientific/programming support to researchers at collaborating institutions. The post holder will be expected to use a range of software development and testing tools as well as new computational chemistry and materials modelling tools in carrying out computational research.

Personal Skills and Attributes
Due to the intrinsic complexity of massively parallel, domain-decomposition codes such as DL_POLY_4, we require an experienced and talented software developer with a proven track record of successfully working on codes of this type. The successful candidate will be capable of adaptive thinking and advanced problem solving in the context of an advanced software development project.

The ability to design, specify and implement complex algorithms in software is essential.

The successful candidate will have a pragmatic and flexible approach to the use of variety of computational science and high performance computing methodologies, and ideally knowledge of and experience in a number of the following ones:
1. Classical molecular dynamics for the simulation of complex chemical systems.
2. Application of Reactive Force Fields e.g. (EVB, REAXFF)
3. Non-equilibrium molecular dynamics techniques.
4. Parallelisation techniques using MPI and OpenMP parallel paradigms.
5. Optimisation of software for distributed memory parallel systems, including optimisation of communications, load balancing and input/output.
The person must demonstrate that they will be able to carry out the responsibility for planning, implementation, development, testing and optimisation of reactive force field modules modules within the parallel program framework of DL_POLY_4. This will require knowledge of Fortran95 within Unix/Linux environments. Experience in writing or modifying parallel computational science software, especially DL_POLY, will be highly advantageous.

Any other Relevant Information
The post holder will be expected to communicate with and travel to computational chemistry groups involved in the “Energy Materials: Computational Solutions” consortium in the UK as well as other stakeholder beneficiaries of the proposed development.

For an informal discussion about this role please contact: Dr. I. Todorov, 01925 603681, email [email protected]

Online applications only, please submit a covering letter and CV. No Agencies.

The closing date for applications is 30 April 2015.

We want to make our application process as easy for you as we possibly can. If you experience any problems in applying for this job, or have any feedback for us about the application process, please contact us on 01793 867003 (8.30am – 5.00pm Monday to Friday). Please quote the appropriate IRC reference number when calling.