Research Activities > Programs > Quantum-Classical Modeling of Chemical Phenomena


Quantum-Classical Modeling of Chemical Phenomena

March 8-11, 2010

CSIC Building (#406), Seminar Room 4122.
Directions: home.cscamm.umd.edu/directions

To attend please register/RSVP at:
/programs/registration/login.aspx?event=qcp10
 

Monday, March 8
9:00 - 9:25 COFFEE
MORNING SESSION Chair: Eitan Tadmor (CSCAMM, University of Maryland)
9:25 - 9:30 Eitan Tadmor (Director, CSCAMM)
Welcoming Remarks
9:30 - 10:10 George Hagedorn (Virginia Tech)
"Transitions caused by avoided crossings of electron energy levels"
[Presentation Slides]

10:15 - 10:55 Mark Tuckerman (New York University)
"Two (unrelated) topics in quantum transport: Evaluating centroid and ring-polymer dynamics and calculating STM images for molecules on semiconductor surfaces"
[Presentation Slides]
11:00 - 11:30 COFFEE BREAK
11:30 - 12:10 William Miller (UC Berkeley)
"Electronically non-adiabatic dynamics via semiclassical initial value methods"

12:15 - 2:00 LUNCH (hosted by CSCAMM)
AFTERNOON SESSION Chair: Millard Alexander (University of Maryland)
2:00 - 2:40 David Manolopoulos (Oxford University)
"Speeding up path integral simulations"
[Presentation Slides]
2:45 - 3:15 COFFEE BREAK
3:15 - 4:00 Xu Yang (Princeton Unievrsity)
"Dynamics of interacting electrons"
[Presentation Slides]

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Tuesday, March 9
9:00 - 9:30 COFFEE
MORNING SESSION Chair: Victor Batista (Yale University)
9:30 - 10:10 Pingbing Ming (Chinese Academy of Sciences)
"Understanding of quasicontinuum method"
[Presentation Slides]
10:15 - 10:55 Shi Jin (University of Wisconsin)
"Eulerian computational methods in quantum dynamics"
[Presentation Slides]
11:00 - 11:30 COFFEE BREAK
11:30 - 12:10 Nancy Makri (University of Illinois)
"Iterative Monte Carlo for quantum dynamics"
12:15 - 2:00 LUNCH BREAK
AFTERNOON SESSION Chair: Shi Jin (University of Wisconsin)
2:00 - 2:40 Weitao Yang (Duke University)
"QM/MM Simulation of chemical reactions in solution and in enzymes"
2:45 - 3:15 COFFEE BREAK
3:15 - 4:00 Michael Herman (Tulane University)
"Very accurate surface hopping calculations"
[Presentation Slides]
EVENING ACTIVITIES
6:30 DINNER at Mulligan’s Grill and Pub (UMD Golf Course Clubhouse)
  • Directions to the restaurant
    		•

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    Wednesday, March 10
    9:00 - 9:30 COFFEE
    MORNING SESSION Chair: Dionisios Margetis (University of Maryland)
    9:30 - 10:10 Carlos Garcia-Cervera (UC Santa-Barbara)
    "A linear scaling subspace iteration algorithm with optimally localized non-orthogonal wave functions for Kohn-Sham density functional theory"
    [Presentation Slides]
    10:15 - 10:55 Sharon Hammes-Schiffer (Penn State University)
    "Nuclear-electronic orbital approach: Explicit electron-proton correlation and multicomponent density functional theory"
    11:00 - 11:30 COFFEE BREAK
    11:30 - 12:10 Haobin Wang (New Mexico State University)
    "Multilayer multiconfiguration time-dependent Hartree theory in second quantization representation"
    12:15 - 2:00 LUNCH (hosted by CSCAMM)
    AFTERNOON SESSION Free Afternoon

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    Thursday, March 11
    9:00 - 9:30 COFFEE
    MORNING SESSION Chair: Carlos Garcia-Cervera (UC Santa Barbara)
    9:30 - 10:10 Victor Batista (Yale University)
    "MP/SOFT studies of quantum reaction dynamics"
    [Presentation Slides]
    10:15 - 10:55 Oleg Prezhdo (University of Washington)
    “Dynamics on the nanoscale: Time-domain ab initio studies of quantum dots and carbon nanotubes”
    [Presentation Slides]
    11:00 - 11:30 COFFEE BREAK
    11:30 - 12:10 Wei Cai (University of N. Carolina, Charlotte)
    "Boundary treatments of quantum transport in non-equilibrium Green’s function and Wigner distribution methods"
    [Presentation Slides]
    12:15 CLOSING

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