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ES2001 - Thirteenth Annual Workshop on Recent Developments in Electronic Structure Algorithms

Information

  Registration, lectures, and poster session take place in McDonnell Hall, accommodation is in Scully Hall, breakfasts and lunches are in Wilcox Hall, and the banquet is in Prospect House. Here is a printable campus map.

Friday, June 15 - Arrival of participants. Registration is open between
3pm and 10pm. There is a welcome reception in
McDonnell Hall from 7pm to 9pm.



Saturday, June 16 - Registration reopens at 7.30am until 10am. 
All day lectures.
Dinner around town (not included in the
conference fee). In the evening, poster session (McDonnell, 8.30pm)
and drinks.



Sunday, June 17 - All day lectures. Banquet in 

Prospect House at 6.30pm.



Monday, June 18 - Morning: lectures. Afternoon: departures.















Workshop Program




 




Saturday, June 16



  • 
8:15  Opening Remarks 

    Chair: D. R. Hamann

  • 
8:30 M. L. Cohen (UC Berkeley): 
Almost Ab Initio Calculations for Superconductors

  • 
9:05 R. J. Cava (Princeton University):
A Chemical View of the new Superconductors 
MgB2 and MgCNi3 and a Question for Theorists 
about Electronic Structure

    
9:40-10:10 Coffee Break

    Chair: R. Resta

  • 
10:10 D. Vanderbilt (Rutgers University): 
Exponential Decay Properties of Wannier Functions
and Related Quantities

  • 
10:45 F. Mauri (Paris VI):
All-electron magnetic response with
pseudopotentials: NMR chemical shifts

  • 
11:20 S. Ismail-Beigi (UC Berkeley):
Coupling 
of Nonlocal Potentials to Electromagnetic Fields

    
11:55-1:30 Lunch Break

    Chair: R. M. Martin

  • 1:30  D. Ceperley (UIUC): 
Methods for Coupled Electronic-Ionic 
Monte Carlo

  • 
2:05  M. Foulkes (Imperial College/Cornell): 
Exchange and Correlation in the Strongly Inhomogeneous Electron Gas

    
2:40-3:10 Coffee Break

    Chair: P. Giannozzi

  • 
3:10 R. D. King-Smith (MSI):
An efficient internal
coordinate method for optimization of periodic structures

  • 
3:45 C. Rogers (UPenn):
A Geometric Formulation of Quantum 
Stress Fields in Density Functional Theory

  • 
4:20 X. Gonze (Louvain):
The ABINIT software project

    

  • 
8:30-10:30 Poster session

    

    Sunday, June 17
    

    

    Chair: M. L. Cohen

  • 
8:30 A. Zunger (NREL): 
Pseudopotential Many-Body Theory of the Electronic Structure of
10**3 to 10**6 Atom Quantum Nanostructures

  • 
9:05 D. J. Singh (NRL): 
Lattice Distortions and Local Structure in
Piezoelectric Pb(Zr,Ti)O3 Alloys

  •  
9:40 E. Kaxiras (Harvard University): 
Multiscale Approaches based on Ab-Initio 
Calculations

    
10:15-10:45 Coffee Break

    Chair: R. Car

  • 
10:45 J. T. Groves (Princeton University):
Reactive Metal-Oxo Complexes in Biology.
Understanding Cytochrome  P450, AlkB, Methane Monooxygenase and 
Myoglobin

  • 
11:20 P. Carloni (SISSA/ISAS): 
Water in Proteins: a Car-Parrinello
Investigation

    
11:55-1:30 Lunch Break

    Chair: J. Wilkins

  • 
1:30 P. E. Blöchl (Uni. Clausthal):
A New Two-Thermostat Formulation of 
Ab-Initio Molecular Dynamics

  • 
2:05 N. Marzari (Princeton University): 
Extended-Space Car-Parrinello Molecular
Dynamics

  • 
2:40 T. J. Martinez (UIUC): 
Ab-Initio Quantum Molecular Dynamics

    
3:15-3:45 Coffee Break

    Chair: M. Nooijen

  • 
3:45 K. Burke (Rutgers University): 
What is Time-Dependent Density Functional Theory ?

  • 
4:20 M. Fuchs (Louvain): 
 Exchange-correlation functionals for chemical accuracy
and van der Waals interactions: Implementation of the
adiabatic-connection
fluctuation-dissipation theorem and application to H2 and 
Be2

    
6:30 Reception, Conference Banquet

    

    Monday, June 18
    

    

    Chair: J. Bernholc

  • 
8:30 R. W. Godby (University of York):
Ab-initio Total Energies from 
Many-Body Perturbation Theory

  • 
9:05 W. Gero Schmidt (Uni. Jena): 
Realistic Calculations of Surface Optical 
Properties: The Influence of Defects, Self-energy and Excitonic Effects

  • 
9:40 M. van Schilfgaarde (Sandia): 
GW Method Based on the Full-Potential 
LMTO Method

    
10:15-10:45 Coffee Break

    Chair: C. Umrigar

  • 
10:45 A. Rappe (UPenn): Efficient Algorithms and 
Compact Wavefunctions for VQMC

  • 
11:20  L. Mitas (NCSU): 
Electronic structure of nanosystems 
by quantum Monte Carlo methods

  • 
11:55 Concluding remarks

    
12:15 Lunch


    

    • 

    Poster Session
    


    
 





Here is a link to the list of posters.


    

    


    

    
ES2001 Workshop home
page  /  es2001@princeton.edu