Fifteen Years of the Car-Parrinello Method in Physics and Chemistry - Saturday, March 18, 2000

 
 
sponsors
University of Minnesota Supercomputing Institute for Digital Simulation and Advanced Computation
IBM
endorsements
American Physical Society
organizers
James R. Chelikowsky (University of Minnesota)
Michael Klein (University of Pennsylvania)
Sokrates T. Pantelides (Vanderbilt University)
Conference Registration
Current Program
Conference Site
Hotel Registration
Confirmed Speakers
Mineapolis
Supercomputing Institute
University of Minnesota

This workshop will honor the originators of the Car- Parrinello method and review major accomplishments and cutting-edge developments. The Car-Parrinello method, introduced in 1985 by Roberto Car and Michele Parrinello, has dramatically influenced the field of electronic structure calculations for solids, liquids and molecules, and initiated the field of quantum molecular dynamics. The seminal idea was to deal directly with the total energy of the electron system as a function of its degrees of freedom, namely the expansion coefficients for the one-electron wave functions, and treat these degrees of freedom on the same footing with the ionic degrees of freedom.

Please note that this meeting is timed to coincide with the APS March Meeting 2000 which is being held in Minneapolis March 20-24, 2000.


Conference Registration

Because the available spaces have been filled, we are no longer able to accept registrations for the workshop. However, we have a waiting list for those who are still interested in attending. To have your name placed on the waiting list, please send email to: carpar@msi.umn.edu. Please include your name, affiliation, phone number, and email address. Notification will be sent as soon as space becomes available.

Current Program

The Friday night registration reception and the Saturday night reception and banquet will be held at the Hyatt Whitney Hotel, 150 Portland Avenue, Minneapolis. The conference sessions, including breaks and lunches, will be held at the Supercomputing Institute for Digital Simulation and Advanced Computation, 1200 Washington Avenue South, Minneapolis.

Friday, March 17, 2000
 
7:00-9:00 p.m. Registration and reception at the Hyatt Whitney Hotel
 
Saturday, March 18, 2000
 
8:15 a.m. Lee Lines shuttle bus arrives at the Hyatt Whitney Hotel
 
8:25 a.m. Lee Lines shuttle bus departs the Hyatt Whitney Hotel for the Supercomputing Institute
 
8:30 a.m. Lee Lines shuttle bus arrives at the Supercomputing Institute - continental breakfast at the Supercomputing Institute
 
8:50 a.m. Welcome
 
9:00-9:45 a.m. Roberto Car, Princeton University
Global Optimization by Fictitious Quantum Dynamics
 
9:45-10:15 a.m. Marvin Cohen, University of California at Berkeley
The Standard Model of Solids
 
10:15-10:45 a.m. Giulia Galli, Lawrence Livermore National Laboratory
First Principle Simulations of Liquids under Pressure
 
10:45-11:00 a.m. Break
 
11:00-11:30 a.m. Leonard Kleinman, The University of Texas at Austin
Calculation of Several Liquid Na Properties
 
11:30 a.m-12:00 p.m. Michiel Sprik, Cambridge University, United Kingdom
Computation of Chemical Reactivity Indices in Aqueous Solution
 
12:00-12:30 p.m. Paolo Carloni, International School for Advanced Studies, Italy
Ab initio Molecular Dynamics Simulations on HIV-1 Reverse Transcriptase: Implications for Nucleoside-Analog Drug Resistance
 
12:30-2:00 p.m. Lunch
 
2:00-2:30 p.m. Sokrates Pantelides, Vanderbilt University
Beyond Car-Parrinello: Light and Current
 
2:30-3:00 p.m. Jerzy Bernholc, North Carolina State University
Ab initio Simulations of Semiconductors and Fullerenes
 
3:00-3:30 p.m. Chris Van de Walle, Xerox
First-Principles Studies of Defects and Impurities in Nitride Semiconductors
 
3:30-3:45 p.m. Break
 
3:45-4:15 p.m. Ursula Röthlisberger, ETH Zentrum, Switzerland
Car-Parrinello Modeling of Enzymatic Reactions
 
4:15-4:45 p.m. J. Woods Halley, University of Minnesota
Direct Dynamics Studies of Electrochemical Interfaces
 
4:45 p.m. Lee Lines shuttle bus arrives at the Supercomputing Institute
 
5:00 p.m. Lee Lines shuttle bus departs from the Supercomputing Institute
 
5:05 p.m. Lee Lines shuttle bus arrives at the Hyatt Whitney Hotel
 
6:45-7:30 p.m. Reception at the Hyatt Whitney Hotel
 
7:30-9:30 p.m. Banquet

 

Sunday, March 19, 2000
 
8:30 a.m. Lee Lines shuttle bus arrives at the Hyatt Whitney Hotel
 
8:35 a.m. Lee Lines shuttle bus departs the Hyatt Whitney Hotel for the Supercomputing Institute
 
8:40 a.m. Lee Lines shuttle bus arrives at the Supercomputing Institute - continental breakfast at the Supercomputing Institute
 
9:00-9:45 a.m. Michele Parrinello, Max Plank Institut, Germany
Spectroscopic Properties of Disordered and Liquid Systems from ab initio Molecular Dynamics
 
9:45-10:15 a.m. D.R. Hamann, Lucent Technologies
Ab initio Molecular Dynamics with Adaptive Coordinates and Applications to Silica
 
10:15-10:45 a.m. Peter Blöchl, IBM Research Division, Switzerland
All electron Car-Parrinello Simulations of Reactive Processes in Silicates
 
10:45-11:00 a.m. Break
 
11:00-11:30 a.m. Alfredo Pasquarello, IRRMA, Switzerland
Car-Parrinello Applications to Network-Forming Materials
 
11:30 a.m.-12:00 p.m. Renata Wentzcovitch, University of Minnesota
First Principles Elasticity of Minerals and Implications for the Earth's Mantle
 
12:00-12:30 p.m. Sandro Scandolo, Scuola Internazionale Superiore di Studi Avanzati, Italy
Compressed Matter Physics: Simulating Planetary Interiors
 
12:30-2:00 p.m. Lunch
 
2:00-2:30 p.m. Richard Martin, University of Illinois
Order-N Linear-Scaling methods in Car-Parrinello Simulations
 
2:30-3:00 p.m. David Vanderbilt, Rutgers University
Pre-Melting Dynamics of Al Surfaces
 
3:00-3:15 p.m. Break
 
3:15-3:45 p.m. Matthias Scheffler, Max Planck Institut, Germany
Surface Diffusion, Growth, and Self-Assembly of Quantum Dots at III-V Semiconductor Surfaces
 
3:45-4:15 p.m. Wanda Andreoni, IBM Research Division, Switzerland
Recent Advances in Materials Science with the Car-Parinello Method
 
4:15 p.m. Lee Lines shuttle bus arrives at the Supercomputing Institute
 
4:25 p.m. Lee Lines shuttle bus departs from the Supercomputing Institute
 
4:30 p.m. Lee Lines shuttle bus arrives at the Hyatt Whitney Hotel

 

Addresses:
 
Supercomputing Institute 1200 Washington Avenue South
Minneapolis, MN 55415
(612) 625-1818
 
Hyatt Whitney Hotel 150 Portland Avenue
Minneapolis, MN 55401
(612) 339-9300

Conference Site

The conference will be held at the Supercomputing Institute for Digital Simulation and Advanced Computation at the University of Minnesota in Minneapolis March 18-19, 2000. Space at the Supercomputing Institute is limited so early registration is encouraged. Breaks and lunches will be held at the Institute. The registration reception on Friday, March 17 and the banquet of Saturday, March 18 will be held at the Hyatt/Whitney Hotel located at 150 Portland Avenue in Minneapolis.

The Institute is located at:

  • 1200 Washington Avenue South
    Minneapolis, Minnesota 55415
    (612) 625-1818

Free parking is available for registered attendees in the lot in front of the Supercomputing Institute. To gain access to the lot, please press the button on the intercom (located to the left of the entrance gate) and identify yourself as workshop attendee. The gate will then be lifted.

Directions to the Institute are available at www.msi.umn.edu/general/miscdocs/directions.html.

Please note that this meeting is timed to coincide with the APS March Meeting 2000 which is being held in Minneapolis March 20-24, 2000.

Hotel Registration

The conference hotel is the Hyatt/Whitney Hotel, which is located eight blocks from the Supercomputing Institute. The conference rate is $135 per night.

To reserve a room, please contact the Hyatt/Whitney directly at:

  • Hyatt/Whitney Hotel
    150 Portland Avenue
    Minneapolis, MN 55401

    Phone: (612) 339-9300
    Fax: (612) 339-1333

    by February 17, 2000. Please state that you are participating a Supercomputing Institute symposium when you make your hotel reservation.

Confirmed Speakers

This workshop will be held March 18-19, 2000 at the Supercomputing Institute for Digital Simulation and Advanced Computation at the University of Minnesota. The Institute is located at:

  • 1200 Washington Avenue South
    Minneapolis, Minnesota

The workshop program will consist of invited presentations by Roberto Car (Princeton) on Global Optimization by Fictitious Quantum Dynamics and Michele Parrinello (Max Planck) on Spectroscopic Properties of Disordered and Liquid Systems from ab initio Molecular Dynamics and by major practitioners of the method. Other confirmed speakers include: Wanda Andreoni (IBM Zurich)
     Recent Advances in Materials Science with the Car-Parrinello Method

Jerzy Bernholc (North Carolina State)
     Ab initio Simulations of Semiconductors and Fullerenes

Peter Blöchl (IBM Zurich)
     All-Electron Car-Parrinello Simulations of Reactive Processes in Silicates

Paolo Carloni (SISSA/ISAS)
     Ab initio Molecular Dynamics Simulations on HIV-1 Reverse Transcriptase:
    Implications for Nucleoside-Analog Drug Resistance

Marvin Cohen (UC Berkeley)
     The Standard Model of Solids

Giulia Galli (Livermore)
     First Principle Simulations of Liquids under Pressure

J. Woods Halley (University of Minnesota)
     Direct Dynamics Studies of Electrochemical Interfaces

D.R. Hamann (Lucent)
     Ab initio Molecular Dynamics with Adaptive Coordinates and Applications to Silica

Leonard Kleinman (University of Texas)
     Calculation of Several Liquid Na Properties

Richard Martin (University of Illinois)
     Order-N linear-scaling methods in Car-Parrinello simulations

Sokrates Pantelides (Vanderbilt)
     TBA

Alfredo Pasquarello (IRRMA)
     Car-Parrinello Applications to Network-Forming Materials

Ursula Röthlisberger (ETH Zentrum)
     Car-Parrinello Modeling of Enzymatic Reactions

Sandro Scandolo (SISSA, Trieste)
     Compressed Matter Physics: Simulating Planetary Interiors

Matthias Scheffler (Max Planck)
     Surface Diffusion, Growth, and Self-Assembly of Quantum Dots at III-V Semiconductor Surfaces

Michiel Sprik (Cambridge University)
     Computation of Chemical Reactivity Indices in Aqueous Solution

Chris Van de Walle (Xerox)
     First-Principles Studies of Defects and Impurities in Nitride Semiconductors

David Vanderbilt (Rutgers)
     Pre-Melting Dynamics of Al Surfaces

Renata Wentzcovitch (University of Minnesota)
     TBA

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