Surface cut through exact embedding potential for CO adsorbed on Cu(111)

1. Advances in Embedded Correlated Wavefunction Theory Emily A. Carter (Princeton University), CHE 0910563 • Quantum mechanical (QM) calculations of electron distributions in materials usually invoke density functional theory (DFT), • despite the fact that the exact QM exchange- correlation (XC) DF of electrons is unknown. • Embedded correlated wavefunction (ECW) theories provide an improved XC description of a local region of a material, e.g., interaction of a molecule with a surface. • Past ECW theories for metallic materials required kinetic energy DFs (KEDFs) that are also unknown and only approximate KEDFs are available. • Our new ECW theory solves for the exact embedding potential with no approximation beyond the choice of XC describing the interaction between subsystems (i.e., no approximate KEDF is employed). • Accurate chemical reaction energetics on metals can be obtained for cases where DFT fails (e.g., O2 reduction catalysis in fuel cells) Surface cut through exact embedding potential for CO adsorbed on Cu(111) C. Huang, M. Pavone, and E. A. Carter, "Quantum Mechanical Embedding Theory Based on a Unique Embedding Potential", J. Chem. Phys. 134,154110 (2011).

2. Advances in Embedded Correlated Wavefunction Theory Emily A. Carter (Princeton University), CHE 0910563 • Broader Impacts: • Technology: Released PROFESS 2.0, a fully parallel, linear scaling version of Carter’s orbital-free density functional theory code, via the Computer Physics Communications Program Library. (L. Hung et al., Comput. Phys. Commun. 181, 2208 (2010).) • Human resources: One graduate student, Chen Huang, whose work appeared above, defends his Ph.D. on Aug. 22 and begins a postdoctoral fellowship at LANL on September 1. • Outreach: E. A. Carter gave numerous public lectures this past year related to the role that science and engineering will play in solving our energy and environmental problems. The lectures ranged from speaking to eco-club high school students from all over New Jersey to 500+ CEOs/COOs at an event sponsored by JP Morgan. • Service: E. A. Carter serves on the NRC Board on Chemical Sciences and Technology, is vice-Chair of the DOE-BES Council on Chemical and Biochemical Sciences, and is the Chair of the Energy Subdivision of the Physical Chemistry Division of the ACS. She co-organized a symposium on carbon mitigation chemistry at the ACS this past spring. E. A. Carter leading a breakout session on sustainable materials for energy and the environment outside London, England, at a five-country (U.K., Japan, China, Germany, U.S.) summit on Sustainable Materials (September 2010) jointly sponsored by the NSF and the ACS.