[LA-SiGMA] LASiGMA Seminar Wednesday, February 19th - Dr. Volker Blum

[shelley lee]

Dear All,

Dr. Volker Blum of Duke University will be giving a seminar Wednesday,
February 19th at 3:00pm in 204 Richardson Hall, Tulane University. The title
of his talk is "First Principles for Real Nanosystems: When Size and
Accuracy "

Abstract:
This talk focuses on some of the next challenges in first-principles
computational materials science. With density-functional theory (DFT) and
many-body methods "beyond DFT", with capable computer codes and capable
parallel computers, the basic properties of many known materials can now be
computed in a completely non-empirical way. However, we must have two things
to do so: (i) A good idea of the structure (or structural ensemble) that can
be made in a real experiment and (ii) the certainty that sufficiently
accurate electronic structure calculations are actually feasible. This talk
introduces the concepts behind the all-electron electronic structure code
"FHI-aims", enabling accurate, all-electron "DFT and beyond" nanoscale
simulations up to 1,000s of atoms on some of the largest parallel computers
available today. We show how this work enables us to meet experimental
benchmarks for the large, complex conformational space of a O(100)-atom
peptide chain, where previous studies concluded a failure of semilocal
density functionals, and how to explain either the success or the failure to
grow "wafer-scale" ordered graphene nanostructures on SiC semiconductors on
different sides of this substrate.

Biography:
Volker Blum is currently an Associate Professor in the Mechanical
Engineering and Materials Science Department at Duke University. He received
his PhD degree from University of Erlangen-Nürnberg in 2001. From 2002 to
2004, he was a post-doctoral researcher at the National Renewable Energy
Laboratory in Golden, Colorado, before moving to the Fritz Haber Institute
of the Max Planck Society in Berlin (2004-2013), where he last held a group
leader position. His research focus is the computational, quantum-mechanics
based prediction of materials and molecular properties. Work in his group
covers inorganic nanostructures and interfaces as well as molecular
structure and spectroscopy. He is a coordinator and the lead developer of
the "FHI-aims" electronic structure package, a globally developed and used
computer code for computational materials simulations based on
density-functional theory and many-body approaches.

Broadcast information will follow next week.

Regards,

Shelley Lee
Project Coordinator
225-578-0465




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