Session: Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other?


PHYS		Tuesday, August 21, 2007

8:20 AM-12:00 PM BCEC -- 158, Oral
Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other?
Electronic Structure Theories
Organizers:	Jiali Gao Sharon Hammes-Schiffer
Presiding:	William C. Swope
8:20 AM	177	Electronic structure theory of molecular complexes, clusters, liquids and solids Martin P. Head-Gordon
9:00 AM	178	Accurate density functionals for molecules and solids: The role of nonlocal exact exchange Gustavo E. Scuseria
9:40 AM	179	Merging high-level coupled cluster methods with classical molecular dynamics simulations for accurate calculations of thermally averaged ground and excited state properties in large chemical systems Marat Valiev, Karol Kowalski
10:00 AM		Intermission
10:20 AM	180	Molecular dynamics simulations using periodic QM/MM with conducting boundary conditions to study chemically reacting systems with classical explicit treatment of solvent Julia E. Rice, William C. Swope, Hans W. Horn
11:00 AM	181	The Mod-QM/MM methodology Jose A. Gascon, Siegfried S. F. Leung, Enrique R. Batista, Victor S. Batista
11:40 AM	182	BLW-DFT: An efficient ab initio valence bond (VB) method at the density functional theory (DFT) level Yirong Mo

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