2017-02-19T23:29:16Z (GMT) by Volker Blum
The ELSI ("Electronic Structure Infrastructure") project seeks to develop an interface to several software libraries created to solve or circumvent the algebraic eigenvalue problem of Kohn-Sham density functional theory (KS-DFT). In present computational chemistry, computational materials science, and a broad range of other disciplines, KS-DFT is overwhelmingly widely used as a predictive, first-principles approach for atomistic simulations of molecules and materials (~30,000 publication/yr). The bottleneck towards large systems is the cubic-scaling solution of an eigenvalue problem; while circumvention strategies exist, a coherent, abstract, code-agnostic interface to simplify the application of such strategies is not yet available. ELSI fills this need. In addition to work on the interface itself, the project also focuses on further developing solution strategies such as the ELPA eigensolver library, the PEXSI ON(N^2) scaling approach, the orbital minimization method (an iterative strategy), and others.