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Wednesday, June 21 • 11:16am - 11:28am
Using Julia to Inform Qb@ll Development

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Qb@ll is an open source density functional theory package being developed at Lawrence Livermore National Lab. Present work focuses on efficient time integration methods, with the aim of substantially increasing the timescales accessible in simulations of electron dynamics. Qb@ll is several hundred thousand lines of C++, Fortran, and Perl. Exploring new methods directly in the code base is extremely developer-time inefficient. Simultaneously, rigorous exploration of relevant methods is highly computationally intensive, precluding the use of traditional high-productivity languages. Screening new methods in Julia has proven highly effective, even accounting for the time to learn the language and implement a small code to explore electron wave function integration.


Jane Herriman

Caltech/Lawrence Livermore National Lab
Jane is a graduate student in computational materials physics enrolled at Caltech. She is interning at Lawrence Livermore National Lab, where she is working with Xavier Andrade on methods for and applications of density functional theory.

Wednesday June 21, 2017 11:16am - 11:28am
East Pauley Pauley Ballroom, Berkeley, CA

Attendees (28)