All electron ab initio molecular simulations - status, successes, and some computational challenges

Volker Blum
Fritz-Haber-Institut der Max-Planck-Gesellschaft

Density functional theory (Kohn-Sham or generalized) is the primary workhorse method for first principles today. We describe the status, some capabilities and challenges for ab initio molecular dynamics in the context of the numeric atom-centered orbital implementation "FHI-aims", developed at the Fritz Haber Institute (FHI) in Berlin. Specific topics include large-scale simulations on massively parallel hardware, molecular dynamics in the biomolecular world, and periodic hybrid functionals. Work performed in collaboration with many colleagues at FHI and elsewhere, including Mariana Rossi, Alex Tkatchenko, Rainer Johanni and the "ELPA" eigenvalue solver consortium, Sergey Levchenko, Xinguo Ren, Juergen Wieferink, and Matthias Scheffler.

Presentation (PDF File)

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