All talks will be held at the Pitzer Auditorium, 120 Latimer Hall. The Poster session will be located at the lobby of Tan Hall. For more detailed information about the location of these buildings please refer to the Maps and campus information page.

Wednesday, March 28

4:00 PM – 6:00 PM  Symposium Registration, lobby of Tan Hall.
6:00 PM – 8:00 PM  Welcome Gathering, lobby of Tan Hall.
 

Thursday, March 29 

8:30 AM - Alan Aspuru-Guzik and John Harkless - Welcome Speech

Session 1A   Chair: Barbara Garrison

8:50 AM - James B. Anderson - Correlated Sampling in Corrections for Diffusion quantum Monte Carlo

9:10 AM - Stuart M. Rothstein - Critical analysis of reptation quantum Monte Carlo

9:30 AM -John Sabin -  Theoretical Investigation of Fragmentation and Energy Deposition Cross Sections for Porton Impact on a protobiotic Molecule: Formaldehyde


 

9:50 AM - Brian Austin - Efficient Optimization of Correlation Functions for Quantum Monte Carlo

 

Session 1B   Chair:  William A. Miller

10:40 AM - A. Z. Msezane - Near-Threshold Electron Elastic Scattering Cross Sections: A Regge Pole Analysis

11: 00 AM - Jerzy Leszczynski - New Findings on Proton Transfer in DNA Base Pairs

11:20 AM - Barbara Garrison - Modeling Light Interaction with Materials: Techniques to Successfully Incorporate Chemistry and Physics in Molecular Simulation

11:40 AM - Yngve Ohrn - Fragmentation of polyatomic molecules in collisions with atomic ions

 Session 2A   Chair: Henry F. Schaefer

2:00 PM - Andrew Williamson - Quantum Monte Carlo calculations of weak interactions:  The search for hydrogen storage materials

2:20 PM - Arne Luechow -  Optimization of nodal hypersurfaces for fixed-node diffusion quantum Monte Carlo

2:40 PM - Henry F. Schaefer III -  Combustion Chemistry:  The Mysterious Ortho Benzyne

3:00 PM - Ursula Roethlisberger - Some failures of DFT methods for biological systems

3:20 PM - Alan Aspuru-Guzik - Quantum Algorithms and Excitonic Energy Transfer

  

Session 2B   Chair: Alfred Msezane

4:10 PM - Moshe Shapiro - Derivation of the coordinate-momentum commutation relations from Canonical Invariance

4:30 PM - William H. Miller - Using the Initial Value Representation of Semiclassical Theory to Include Quantum Effects in Classical Molecular Dynamics Simulations

4: 50 PM - Joseph S. Francisco - Proton Affinity of Alkyl Nitrites and Alkyl Nitrates: Implications for Measuring Branching Ratios of Nitrates and Nitrites from Atmospheric RO+ NO2 and RO2 + NO Reactions

5:10 PM - Barry Dunietz - Exploring conductance switching properties of molecular scale devices - a computational approach 


8:00-10:00 PM Poster session Tan Hall lobby.

 

Friday, March 30  

Session 3A   Chair: Vladimir Kresin

8:30 AM - John Shumway - Path Integral Simulations of Atoms and Molecules

8:50 AM - Shigenori Tanaka - Quantum Monte Carlo Calculations of Biomolecules Based on Fragment Molecular Orbital Method

9:10 AM - Krishna Raghavachari - G3 and G4 models for accurate thermochemistry: Recent advances

9:30 AM - Peter Pulay - Large Coupled Cluster Calculations on Inexpensive Parallel Computers: Applications to Weak Interactions

9:50 AM - Thedore Goodson III -  Investigations of Light Harvesting and Enhanced Nonlinear Optical Properties in Organic Dendrimers and Branched Macromolecules

Session 3B   Chair: Peter Pulay

10:40 AM - Joel M. Bowman - Ab initio-based Potential Energy Surfaces and the  “Discovery” of Unusual Dynamics On Them

11: 00 AM - George C. Schatz - Theoretical Studies of Metal Cluster Optical Properties

11:20 AM - Frank Rebentrost - Direct observation of collisions

11:40 AM Vladimir Kresin - Pair correlation in metallic nanoclusters: high Tc state and potential for room temperature superconductivity

12:00 PM - Mostafa El-Sayed - Nano-Talk on Nanoscience

Session 4A   Chair: Berni Alder

2:00 PM - M. H. Kalos -  On Mirror Potentials

2:20 PM - Lubos Mitas - Pfaffian wavefunctions and topology of fermion nodes

2:40 PM - Jeffrey Grossman - Quantum Monte Carlo Calculations for Molecular Systems

3:00 PM - John Harkless - High-Accuracy ab initio studies of S4 energetics

Session 4B   Chair: Malvin Kalos

3:50 PM - Michael R Philpott - Bonding in Transition Metal Sandwich Molecules

4:10 PM - Berni Alder - A History of Quantum Monte Carlo

4.30 PM - Brian Hammond -  Wake me up before you QMC: A retrospective of the Lester Group in the 80's

4:30 PM - 5.10 PM William A. Lester, Jr. - Mentors, Colleagues and Students

 

6:00 PM Dinner Banquet at the International House, 2299 Piedmont Ave., Berkeley CA 94720.

Saturday, March 31

Session 5A   Chair: Michael Frenklach

8:30 AM - Francesco Pederiva - Shadow Wave Functions for many electron systems

8:50 AM - Frank Hagelberg - The formation of alkanethiol monolayers on the Au(111) surface

9:10 AM - Michel Dupuis - Electronic Structure in Complex Systems

 9:30 AM - Martin Head- Gordon - New electronic structure methods for large radicals

9:50 AM - A. D. Dutoi - Computational Study of Orientation-dependent Molecular High Harmonic Spectra

Session 5B   Chair: Frank Hagelberg 

10:40 AM - Steven L. Richardson - Diamondoids are forever: Novel Molecular Building Blocks for Nanoscience

11:00 AM - Michael Frenklach - Graphene Layer Growth Chemistry

11:20 AM Glake Hill - The Role of DNA Methylation on Tautomeric Equlibria and Electron Migration

11:40 AM - Romelia Salomón-Ferrer - Electron pair localization function: towards a theoretical electrophilicity scale