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First, we should tell each other what we are interested in, and what we would like to do | 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 | |
| − | * Benoit Braida | + | * Federica Agostini / Rodolphe Vuilleumier: Level set algorithms for domain optimization |
| − | * | + | * James Anderson / Paul Ayers: Numerical Integration |
| − | + | * Angel Martín Pendás (10 min): Use of CI wave functions | |
| − | |||
| − | |||
| − | *Angel Martín Pendás (10 min) | ||
| − | == | + | ==Theory== |
| − | + | * Daniel Borgis: 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 | ||
| − | + | ==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 | |
| − | * Mauro Causa' | ||
| − | * | ||
==Synchronisation of projects== | ==Synchronisation of projects== | ||
| − | |||
| − | |||
| − | |||
| − | |||
| − | + | * Mauro Causa' (5 min) | |
| − | * Mauro Causa' | ||
Version du 27 octobre 2011 à 22:34
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 / Rodolphe Vuilleumier: Level set algorithms for domain optimization
- James Anderson / Paul Ayers: Numerical Integration
- Angel Martín Pendás (10 min): Use of CI wave functions
Theory
- Daniel Borgis: 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
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
Synchronisation of projects
- Mauro Causa' (5 min)