Atomic-Scale Modeling of Materials: Understanding Mechanisms and Predicting Properties
From Centrum Komputerów Dużej Mocy, ICM Uniwersytet Warszawski
Two day workshop held at ICM, 16-17 November 2010
Instructors: Maria Entrialgo-Castaño, Rene Windiks, Alexander Mavromaras
Abstract
Higher performance, more challenging operating conditions, and increasingly stringent environmental regulations drive the introduction of novel materials in practically all technology sectors. Furthermore, with continuing miniaturization, interface phenomena and effects due to reduced dimensionality are gaining in importance. In this context, atomistic computational methods based on density functional theory (DFT), statistical thermodynamics, and classical mechanics have emerged as powerful tools. The workshop will provide an overview and hands-on experience in applying atomistic simulations to (i) quantitatively predict materials properties and (ii) to gain insight into process chemistry and mechanisms. Application examples in the area of DFT involve predictions of structural, electronic, and optical properties. Viscosities and thermal conductivity and the prediction of liquid solid phase equilibria and adsorption isotherms are properties accessible through forcefield based statistical mechanics and classical molecular dynamics, respectively. Participants will work with the MedeA software platform. MedeA integrates state-of-the-art numerical computer programs (e.g. VASP, Phonon, Gibbs, LAMMPS) with experimental structure databases (ICSD, Pauling, Pearson, NCD) and sophisticated graphical user interfaces. More information on the MedeA platform and related computational methods are available on the Materials Design website www.materialsdesign.com/software.
Practical Information
- Participation in the workshop is free of charge
- We ask for prior registration, since the number of participants is limited by the size of the teaching laboratory
- Registration can be completed by sending an e-mail to maria@icm.edu.pl
- Participants coming from outside Warsaw may use one of the following hotels. Accomodation costs are covered by participants
- Trainig will take place at ICM/G site, al. Żwirki i Wigury 93 (Warsaw), room 3085, see the following map
- Tutorials and lectures will be given in English
Agenda
- Tue, 16 Nov 2010
- 9 am – 10 am
- Introduction Overview and scientific background Dr. Rene Windiks
- The MedeA software platform - Dr. Maria Entrialgo Castaño
- 10 am – noon Session 1
- PART - 1 Electronic structure, optical properties, dielectrical and piezoelectric properties (MedeA, VASP5: hybrid funtionals, linear response approach) - Dr. Rene Windiks, Dr. Maria Entrialgo
- Noon – 1.30 pm
- Break
- 1.30 pm – 3 pm Session 2
- PART - 2 Electronic structure, optical properties, dielectrical and piezoelectric properties(MedeA, VASP5: hybrid funtionals, linear response approach) - Dr. Rene Windiks, Dr. Maria Entrialgo
- 3 pm – 5 pm Session 3
- Activation energies for simple reactions (MedeA, Transition State Search, VASP) - Dr. Rene Windiks, Dr. Maria Entrialgo Castaño
- 5 pm – 5.30 pm Q&A
- Discussion, wrap-up - Dr. Rene Windiks, Dr. Maria Entrialgo Castaño
- 9 am – 10 am
- Wed, 17 Nov 2010
- 9 am – 10 am
- Introduction to MedeA Forcefields - Dr. Maria Entrialgo Castaño
- From static calculations to molecular dynamics - Dr. Rene Windiks
- 10 am – noon Session 4
- Viscosity and thermal conductivity - Dr. Maria Entrialgo Castaño, Dr. Rene Windiks
- Noon – 1.30 pm
- Break
- 1 pm – 3.00 pm Session 5
- Phase equilibria, adsorption - Dr. Maria Entrialgo Castaño, Dr. Rene Windiks
- 3 pm – 3.30 pm Q&A
- Discussion, wrap-up - Dr. Maria Entrialgo Castaño, Dr. Rene Windiks
- 9 am – 10 am
The detailed agenda can be downloaded here
Additional Information
In case of questions please send an e-mail to maria@icm.edu.pl
