Workshop Program and Schedule

The workshop will be held at the
University of Pennsylvania campus. Talk presentations will be held in the Chemistry Auditorium (Room 102) (building above) in the Department of Chemistry. The auditorium is located in the 1st floor of the Chemistry 1973 building (231 South 34th Street, Philadelphia, PA 19104)

The list of confirmed invited speakers in now online!

The schedule of events is now updated!

For further information and locations, please refer to the University of Pennsylvania campus map and search for Chemistry under the "Search field"



GREAT NEWS!! Abstracts updated on May 31st, 2011

List of invited speakers
The final schedule with confirmed invited speakers is now available:


A. Electronic structure techniques for topological insulators

Arun Bansil – Northeastern U – Electronic Structure and Modeling of Highly Resolved Spectroscopies in Topological Insulators and Other Complex Materials

David Vanderbilt – Rutgers U – Orbital magnetoelectric effects and topological insulators

Charlie Kane – UPenn – Topological Insulators and Topological Band Theory


B. New Density Functionals

Zhong Fang – Institute of Physics CAS – LDA+Gutzwiller method for correlated electron systems

Sangeeta Sharma – MPI-Halle – Treatment of strongly correlated systems within the framework of reduced density matrix functional theory

Gustavo Scuseria – Rice U – Symmetry breaking and restoration

Martin Head-Gordon – U.C. Berkeley – Post-modern valence bond theory


C. New approaches to electronic quantum Monte Carlo

Ali Alavi – Cambridge U – Quantum Monte Carlo approach to the Full CI problem

Henry Krakauer – College of William+Mary – Auxiliary-field QMC: recent methodological developments and applications to real materials

Lubos Mitas – North Carolina State U – Quantum Monte Carlo: structure of many-body fermion nodes and spins as dynamical variables

Sandro Sorella – SISSA, Trieste, IT – Efficient calculation of forces by quantum Monte Carlo


D. Harnessing GPUs for efficient electronic structure computing

Ken Esler – Stone Ridge Technology – Quantum Monte Carlo Simulations of Real Materials on GPU Clusters

Robert J. Harrison – Oak Ridge Natl Labs – Paths for computational chemistry to the exascale


E. The GW method for correlated modeling of excitations

Georgy Samsonidze – UC Berkeley – Unoccupied continuum and resonant orbitals in GW quasiparticle calculations

Lucia Reining – Ecole Polytechnique – Satellite structure in electronic spectra

Dario Rocca – UC Davis – Solution of the Bethe-Salpeter equation without empty electronic states

F. Orbital localization and DMFT

Xiaofeng Qian – MIT – Exploring quantum transport and chemical bonding using ab initio quasiatomic orbitals

Richard Martin – U Illinois Urbana-Champaign

G. General: Connecting electronic structure to research beyond it

Tom Clune – NASA – Managing Complex Scientific Applications - A Climate Modeling Perspective

Chris Murray – UPenn – Building with artificial atoms: Emergent properties in multi-component nanocrystal superlattices

Schedule information

ES-11 activities (still subject to minor changes):

Monday, June 6, 2011


Tuesday, June 7, 2011

    8AM -- 9AM Breakfast at Chemistry building
  • *** New density functionals (part 1) and Climate Modeling
  • 9:00AM       Gustavo Scuseria
    9:30AM       Martin Head-Gordon
    10:00AM      Tom Clune
    10:30AM      Coffee break
  • *** Experimental probes of electronic structure and orbital localization
  • 11:00AM      Chris Murray
    11:30AM      Xiaofeng Qian
    12-1:30PM    Lunch
  • *** Electronic structure techniques for topological insulators
  • 1:30PM       Charlie Kane
    2:00PM       Arun Bansil
    2:30PM       David Vanderbilt
    3:00PM-5:00  Coffee break and Poster Session 1
    7:00PM-9:00  Reception and Panel Discussions 3 and 4

Wednesday,June 8, 2011

    8AM -- 9AM Breakfast at Chemistry building
  • *** Quantum Monte Carlo (part 1) and DMFT
  • 9:00AM       Ali Alavi
    9:30AM       Sandro Sorella
    10:00AM      Richard Martin
    10:30AM      Coffee break
  • *** Harnessing GPUs for efficient electronic structure computing
  • 11:00AM      Ken Esler
    11:30AM      Robert Harrison
    12-1:30PM    Lunch
  • *** The GW method and correlated modeling of excitations
  • 1:30PM       Georgy Samsonidze
    2:00PM       Lucia Reining
    2:30PM       Dario Rocca
    3:00PM-5:00 Coffee break and Poster Session 2
    6:00PM-10   Banquet at Penn University Museum

Thursday,June 9, 2011

    8AM -- 9AM Breakfast at Chemistry building
  • *** New density functionals (part 2) and QMC (part 2)
  • 9:00AM       Zhong Fang
    9:30AM       Lubos Mitas
    10:00AM     Sangeeta Sharma
    10:30AM     Coffee break
    11:00AM     Henry Krakauer
    11:30AM     TBA
    12-1:30PM  Lunch
    1:30PM       Depart


We will have wide ranging discussions of our field, with the following nucleating topics:
  1. Collaborative software building in the US
  2. New functionality: Innovations maturing, ready for widespread use
  3. Recognizing and rewarding tool building
  4. Fostering a community of methodology innovation