The "Ab Initio Materials Simulations Group" (https://aims.pratt.duke.edu/) at Duke University, led by Volker Blum, is seeking a postdoctoral researcher with excellent skills in and a passion for community-based scientific software developments for electronic structure theory. The group leads the development of a software infrastructure and interface "ELSI" (https://elsi-interchange.org/), a solution that abstracts the connection between different widely used electronic structure packages and other widely used high-performance "solver" packages for the eigenvalue or density matrix problem in electronic structure theory [1,2]. The group also continues to contribute to broader, community-based initiatives for joint library developments such as the CECAM electronic structure library [3] and similar initiatives around the globe.

We are seeking a motivated individual to take this work to the next level, by pursuing new developments in large-scale electronic structure theory, implementations relevant to current and future hardware paradigms (particularly GPUs), joint library developments with other community software packages, and related projects that advance the reach of future electronic structure based simulations as a whole.

A strong background in quantum mechanics of the condensed phase, including density-functional theory and many-body methods for molecules, nanosystems and solids, is essential. Further desirable experience includes Fortran, C, C++, and Python; experience with collaborative large scientific software projects based on electronic structure methods; high-performance computing and parallel programming based on the MPI standard; experience with emerging high-performance architectures including GPUs; experience with current software development practices (e.g., git, CMake, continuous integration).

Please contact Volker Blum ([email protected]) for more information.

[1] https://doi.org/10.1016/j.cpc.2020.107459

[2] https://dx.doi.org/10.1016/j.cpc.2017.09.007

[3] https://doi.org/10.1063/5.0012901

More related publications: https://wordpress.elsi-interchange.org/index.php/publications/