COMPMonday, 29 August 2005

8:00 AM-12:10 PM Washington DC Convention Center -- 152A, Oral
General Oral -- Quantum Chemistry
Organizer:Jeffry D. Madura
8:00 AMImportance-sampling coupled-cluster theory
Micah L. Abrams
8:20 AMRecent developments in the linear scaling Coulomb problem for first principles DFT calculations with Gaussian functions
Laszlo Fusti-Molnar, Jing Kong, Shawn T. Brown
8:40 AMInterpolating density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn-Sham density functional algorithms
Shawn T. Brown, László Füsti-Molnár, Jing Kong
9:00 AMFormulation, parametrization and performance appraisal of the analytic and variational Xα method
Rajendra R. Zope, Brett I Dunlap
9:20 AMIntermission
9:30 AMIdentifying and extracting the sources of errors in the calculation of binding energies of van der Waals clusters of aromatic molecules
Ines Gonzalez, Carlos A. Gonzalez, Edward C. Lim
9:50 AMEnergy landscapes of bimolecular nucleophilic substitution (SN2) reactions: A comparison of density functional theory and coupled cluster methods
Marcel Swart, Miquel Solŕ, A. Patrícia Bento
10:10 AMMinimal atomic multipole expansion (MAME): Controlling redundancies in distributed multipole expansion of molecular fields
Eugene V. Tsiper, Kieron Burke
10:30 AMPath integral thermochemistry
Kurt R. Glaesemann, Laurence E. Fried
10:50 AMIntermission
11:10 AMPartial averaging theories for the path integral in curved spaces
Emanuele Curotto, Michael W Aviles
11:30 AMQuantum Monte Carlo estimation of properties of novel nanoscale compounds
John AW. Harkless, Floyd Fayton Jr.
11:50 AMQuantum wavepacket ab initio molecular dynamics: An approach to perform simultaneous dynamics of electrons and nuclei in large systems
Srinivasan S. Iyengar

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The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005