Session Index

Session W18: Theoretical Methods and Algorithms

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Abstracts
Sponsoring Units: DCP
Chair: Anne Chaka, National Institute of Standards and Technology
Room: Colorado Convention Center 103


Thursday, March 8, 2007
2:30PM - 2:42PM

 W18.00001: Quantum Entanglement and Electron Correlation in Molecular Systems
Hefeng Wang , Sabre Kais

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Thursday, March 8, 2007
2:42PM - 2:54PM

 W18.00002: Infinite, periodic systems in external fields -- an efficient, theoretical method
Michael Springborg

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Thursday, March 8, 2007
2:54PM - 3:06PM

 W18.00003: Quantum master equation in phase space: Application to the Brownian motion in a periodic potential
William Coffey , Yuri Kalmykov , Sergey Titov , Bernard Mulligan

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Thursday, March 8, 2007
3:06PM - 3:18PM

 W18.00004: Scrutinizing concepts in chemical kinetics: Sensitivity analysis and mean-field approximation
Hakim Meskine , Karsten Reuter , Matthias Scheffler , Horia Metiu

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Thursday, March 8, 2007
3:18PM - 3:30PM

 W18.00005: A new mixed quantum/semiclassical propagation methodology
Steven Schwartz

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Thursday, March 8, 2007
3:30PM - 3:42PM

 W18.00006: Improved Polarizabilities and Dissociation in DFT: Vignale-Kohn Revisited
Neepa Maitra , Meta van Faassen

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Thursday, March 8, 2007
3:42PM - 3:54PM

 W18.00007: What decides if a smarter army can win a battle?
Linda Shanahan , Surajit Sen

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Thursday, March 8, 2007
3:54PM - 4:06PM

 W18.00008: Foundations for Cooperating with Control Noise in the Manipulation of Quantum Dynamics
Feng Shuang , Herschel Rabitz , Mark Dykman

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Thursday, March 8, 2007
4:06PM - 4:18PM

 W18.00009: Enthalpy of molecular solids beyond the harmonic approximation: application to hydrogen storage
Nikolai Zarkevich , D.D. Johnson

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Thursday, March 8, 2007
4:18PM - 4:30PM

 W18.00010: Realistic simulations of low temperature Cu(100) growth: extending time and length scales by parallel temperature-accelerated dynamics
Y. Shim , J.G. Amar , A.F. Voter , B.P. Uberuaga

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Thursday, March 8, 2007
4:30PM - 4:42PM

 W18.00011: Electrostatics in Periodic-boundary Conditions and Real-space Corrections
Ismaila Dabo , nicola Marzari

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Thursday, March 8, 2007
4:42PM - 4:54PM

 W18.00012: Quantum instanton evaluation of the kinetic isotope effects
Jiri Vanicek , William H. Miller

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Thursday, March 8, 2007
4:54PM - 5:06PM

 W18.00013: ABSTRACT WITHDRAWN


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Thursday, March 8, 2007
5:06PM - 5:18PM

 W18.00014: Novel mechanism of dissipation in synthetic rotary motors
Corina Barbu , Vincent Crespi

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