Center for Biological Physics Seminar on Wednesday 4/23! Density Functional Theory in Complex Conformation Spaces: How Far Can We Push First Principles? Volker Blum Duke University Date: Wednesday, April 23, 2014 Location: Goldwater 487 Time: 3:30 - 4:30 pm Host: Oliver Beckstein Abstract The first principles of quantum mechanics are appealing since they provide a formally exact road to describe molecular and materials properties. However, there are at least two significant challenges in practice: (1) The conformational spaces of interesting systems can be immensely complex, e.g., those of a peptide chain in the biomolecular world. (2) Even if we could handle the conformation space at hand, the first-principles methods employed must be accurate enough. This talk addresses both issues, (1) and (2), for the practical examples of long peptide chains (up to 20 amino acid residues) and density functional theory (up to hybrid density functionals, including many-body corrections for dispersion interactions), showing cases where experimental benchmarks both from vibrational spectroscopy and ion mobility can be matched and (for a homologous peptide) where that is not (yet) the case. System size, accuracy, and the size of the conformational space that can be addressed are ongoing challenges not just for molecules but also for any other materials predictions, e.g., the growth on graphene on Sic. The work presented here is closely connected to advances in the FHI-aims all-electron electronic structure code for large non-periodic and periodic systems. Recent progress of this framework and future challenges will also be addressed.
Posted on: Mon, 21 Apr 2014 17:41:21 +0000
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