EFFECTIVE HAMILTONIANS FOR THE PREDICTION OF
PHASE EQUILIBRIA AND PHYSICAL PROPERTIES FROM FIRST PRINCIPLES
Mark Asta, Sandia
Laurent Bellaiche, Arkansas
Ben Burton, NIST
Gerd Ceder, MIT
Alessio Filippetti, UCSB
Karin Rabe, Rutgers
David Singh, NRL
Wallace Smith, ONR
Anton Van der Ven, MIT
The objective of this working group is to develop a unified effective
Hamiltonian method for predicting phase transitions, phase equilibria,
and physical properties from first principles.
The first workshop was held at NIST, Gaithersburg, MD, on June 22-23, 2000.
A workshop on
Thermodynamic and Structural Properties of Materials
was held in Avignon, France on September 10-14, 2001.
Other sites of interest:
Ferroelectric Perovskites: Morphotropic Phase Boundary page
For more information on the Effective Hamiltonian Working Group, please contact Ben Burton at
Eric Cockayne at
Last update: 10/10/01