Session: Computational Exploration of Energy Landscapes: Challenges and Solutions


PHYS		Monday, 29 August 2005

8:20 AM-11:40 AM Washington DC Convention Center -- 143A, Oral
Computational Exploration of Energy Landscapes: Challenges and Solutions
Novel Approaches to Electron Correlation and New Algorithms
Organizers:	C. David Sherrill Anna I. Krylov
Presiding:	T. Daniel Crawford
8:20 AM	69	Canonical mean-field theory: Beyond Hartree-Fock Garnet Kin-Lic Chan
9:00 AM	70	Two-electron reduced density matrix theory for potential energy surfaces David A Mazziotti
9:40 AM	71	Exploring potential energy surfaces with explicitly correlated methods Edward F. Valeev
10:20 AM		Intermission
10:40 AM	72	MrXC: A new numerical method to speed up DFT calculations Jing Kong, Shawn T. Brown, Laszlo Fusti-Molnar
11:20 AM	73	Nuclear-electronic orbital approach: Including nuclear quantum effects in electronic structure calculations Sharon Hammes-Schiffer

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