Practical Implementations: The Nuts and Bolts of DFT (Part I)

Volker Blum
Duke University

This talk introduces the practical aspects of electronic structure
theory: Numerical techniques to discretize the Kohn-Sham Equations for
non-periodic and periodic systems. Topics covered include basis sets,
the calculation of Hamilton matrix elements, electrostatics, the
Kohn-Sham eigenvalue problem, relativity, and efficient parallel
implementations. These numerical pieces are common to all electronic
structure methods; the example featured in this talk are the FHI-aims
[1] all-electron electronic structure code and (for the eigenvalue
problem) the massively parallel ELPA eigensolver library [2], also
used in the practical sessions later in the workshop.

[1] Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu,
Xinguo Ren, Karsten Reuter, and Matthias Scheffler, Ab initio
molecular simulations with numeric atom-centered orbitals. Computer
Physics Communications 180, 2175-2196 (2009).
[2] Andreas Marek, Volker Blum, Rainer Johanni, Ville Havu, Bruno
Lang, Thomas Auckenthaler, Alexander Heinecke, Hans-Joachim
Bungartz, and Hermann Lederer, The ELPA Library - Scalable
Parallel Eigenvalue Solutions for Electronic Structure Theory and
Computational Science. The Journal of Physics: Condensed Matter 26,
213201 (2014).

Presentation (PDF File)

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