Program of the MPD workshop

In order to better plan the workshop, please add subjects and/or your name below and an rough estimate of the time you will need for your intervention

Presentation of subjects of interest

First, we should tell each other what we are interested in, and what we would like to do

Presentation of algorithms and programs

• Benoit Braida (10 min): Molecules
• Mauro Causa'(10 min): Periodic systems
• Federica Agostini (15 min): Level set algorithms for domain optimization in atomistic simulations
• James Anderson / Paul Ayers: Numerical Integration
• Angel Martín Pendás (10 min): Use of CI wave functions

Theory

• Daniel Borgis (10 min): Localization Concepts in Classical DFT
• Benoit Braida (10 min) : Are extensions of MPD formulas needed for Valence Bond Structures? Is there any connection to the weights of VB wave functions?

• Angel Martín Pendás (10 min): Probabilities on QTAIM or ELF domains may also be of help
• Mauro Causa' (5 min): Localization analysis of MP Domains

Applications

• Mauro Causa' (10 min): MPDs in crystals
• Benoit Braida / Andreas Savin (15 min): Simple models can help us understand better the meaning of MPDs
• Federica Agostini / Rodolphe Vuilleumier (15 min): MPDs for the analysis of atomic densities: liquid water and ions in water
• Julia Contreras : ELF is not enough. Can probabilities help?

Synchronisation of projects

• Mauro Causa' (5 min)