DL_POLY Job Opportunities
Project Theme "Beyond Classical Molecular Dynamics"
Two EPSRC postdoctoral research positions, one at the University of Bristol (UK) and one at STFC Daresbury Laboratory (UK), are available funded by the EPSRC Software Infrastructure grant DL_POLY_4: Beyond Classical Molecular Dynamics. This project is a collaboration between the School of Chemistry at Bristol and STFC Daresbury Laboratory, working also with a number of stakeholders around the country who are major users of the DL_POLY molecular dynamics package.
We look for Computational Scientists with a strong background in Materials and Mathematics sciences (at a PhD level) complemented by excellent research software engineer skills with experience in algorithmic and methodology development in the Physics and Chemistry domains. The two positions and associated development opportunities are:
Position 1 @Bristol: To develop Density Functional Tight Binding (DFTB) in DL_POLY_4 (the CCP5 flagship code for classical molecular dynamics, written in Fortran). The post-holder will design and implement DFTB functionality, including energies, forces, and excited states. The project offers a 30 month post-doctoral position based at the University of Bristol under the supervision of Profs. Neil Allan and Fred Manby. For further information and applications (only accepted on-line) - follow the link here.
Position 2 @STFC: To develop forward flux sampling (FFS) methodology in the framework of DL_POLY_4 (the CCP5 flagship code for classical molecular dynamics, written in Fortran). The post-holder will design and implement FFS functionality, including testing and verifying the functionality in studies of rare events. The project offers a 30 month post-doctoral position based at STFC Daresbury Laboratory under the supervision of Drs. Ilian Todorov and Alin Elena. For further information and applications (only accepted on-line) follow the link here.
Both positions will deliver outputs required from this Flagship Software Infrastructure project, developing research papers research papers, training material, workshops, talks, tests, examples and documentation that will ensure that the software will be well-known, sustainable, and readily available to the wide modelling community. The post holders will help develop and deliver training workshops both in the UK and worldwide, and will work with the project team and users around the UK to ensure that the developed software is robust, trustable and correct, reproducible and performance portable.
Essential: Knowledge of modern Fortran, python, experience with distributed linear algebra libraries, knowledge of statistical physics, knowledge of electronic structure methods, experience as a researcher or of working closely with researchers and contributing to research through software development, previous experience of software development best practice, and of contributing to collaborative software projects, or delivering software used by other people.
Highly desirable: Previous experience of computational chemistry/physics algorithms eg DFTB, experience of developing/enhancing models for particle-based simulation methods, experience of developing and applying sampling techniques, working knowledge of non-equilibrium MD techniques, experience of teaching or mentoring researchers and/or scientific software developers, experience of analysing, researching and solving complex programming problems, knowledge of parallel programming, working knowledge of MPI.