ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
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Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.
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Associate Professor in the Department of Mechanical Engineering and Materials Science
Volker Blum heads the "Ab initio materials simulations" group at Duke University. Dr. Blum's research focuses on "first-principles" computational materials science: using the fundamental laws of quantum mechanics to predict the properties of real materials from the atomic scale on upwards. Specific focus areas are interface and nanoscale systems with electronic and energy applications, as well as work on molecular structure and spectroscopy. R
Computational materials scientist specializing in high performance resources and next-generation hardware architectures.
Professor of Mathematics
Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm development for problems from computational physics, theoretical chemistry, materials science and other related fields.More specifically, his current research focuses include:Electronic structure and many body problems; quantum molecular dynamics; multiscale modeling and analysis; rare events and sampling techniques.
Instructor* of Mathematics
Alphabetical list of authors with Scholars@Duke profiles.