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(Created page with '<font color=red> '''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''' </f…') |
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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 | ||
| + | * 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 |
| − | * Andreas Savin ( | + | * 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== | ==Synchronisation of projects== | ||
| − | + | * Mauro Causa' (5 min) | |
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Dernière version du 14 novembre 2011 à 14:16
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)