First-principles modeling of hard and soft matter

COFFEE_KLATCH  · Invited

Abstract

Electronic and atomistic processes are key to bio-inspired functional materials and nanocatalysts for energy applications. This talk will review recent simulation studies and discuss the challenges that first-principles quantum mechanical approaches face when addressing these issues.

*Supported by DOE-DE-FG02-06ER-46344, DOE-DE-SC0008626, DOE-DE-SC0005180, and NSF-CHE-0956500.

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Authors

  • Roberto Car

    • Department of Chemistry, Princeton University, Princeton, NJ 08544, USA
    • Princeton University, USA
    • Chemistry Department, Princeton University, Princeton NJ08544
    • Princeton University