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A New Kid on the Block: Application of Julia to Hartree-Fock Calculations
David Poole1, Jorge L Galvez Vallejo1, Mark S Gordon1
1Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, United States.
Abstract:
In the field of electronic structure theory, many optimizations, ranging from accelerator offloading to exploitation of modern programming constructs, have been used to improve the performance of quantum chemistry software. However, one area that has remained largely unexplored is the space of novel programming languages that can provide unique benefits to quantum chemistry software development. One such programming language is Julia, an interpreted language designed to achieve the performance of high-performance, statically compiled languages. To assess the viability of Julia, the restricted Hartree-Fock method was implemented in a new quantum chemistry software package, JuliaChem. JuliaChem is a novel quantum chemistry software designed to take advantage of Julia as much as possible while achieving runtimes comparable to that of more established quantum chemistry software packages. Performance benchmarks against the popular quantum chemistry software package GAMESS, using the S22 test set of molecules, indicate that JuliaChem displays performance that is competitive with that of GAMESS. This shows that Julia could be a potentially useful tool for the field of electronic structure theory.
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