2nd Vlab Tutorial on Computational Mineral Physics
Jointly with CIDER and the DEMOCRITOS Simulation Center of Italy
Kavli Institute, UC-Santa Barbara, 07/28 to 08/01, 2008
Organizers: Renata M. Wentzcovitch and Stefano de Gironcoli
The Virtual Laboratory for Earth and Planetary Materials, VLab, the Minnesota Supercomputing Institute for Digital Technology and Advanced Computation (MSI), and the Italian National Simulation Center DEMOCRITOS announce a 1-week tutorial on first principles calculations. The tutorial will take place between July28 and August 01, 2008, at the Kavli Institute for Theoretical Physics, UC-Santa Barbara as part of the Cooperative Institute for Deep Earth Research, CIDER, 2008 program
The tutorial will consist of lectures on the theoretical foundations of first principles calculations of structural, elastic, and thermodynamics properties of minerals at extreme conditions of pressures and temperatures, and hands-on experience using the VLab cyberinfrastructure. The latter uses the Quantum ESPRESSO as back-end computational package and has been developed to enable distributed and automatic execution of the extensive workflows spanned by realistic and demanding computations of minerals’ properties through a consolidated user-friendly interface. Participants will need to bring their own laptop computers with an installed web browser (Firefox is strongly recommended).
Confirmed instructors are:
- Matteo Cococcioni (University of Minnesota),
- Cesar da Silva (University of Minnesota),
- Stefano de Gironcoli (DEMOCRITOS/SISSA),
- Bijaya Karki (LSU),
- Boris Kiefer (University of New Mexico),
- Lars Stixrude (UCL/CIDER),
- Koichiro Umemoto (University of Minnesota),
- Renata Wentzcovitch (University of Minnesota).
Click here to preview the registration details.
The VLab will cover lodging and meal costs for all participants. The number of participants will be limited and the selection is on a first-come first-served basis. Please write asap to Debbie Schutta (dschutta@msi.umn.edu) to request a place.
Lectures
Click here to preview the program details.
- (07/28) Monday 8:45 am
- (07/28) Monday 10:45 am
- (07/28) Monday 1:15 pm
- de Gironcoli Van der Waals interaction
- (07/28) Monday 2:15 pm
- Wentzcovitch Plane-wave pseudopotential calculations
- (07/28) Monday 3:30 pm
- Cococcioni LSDA and LSDA+U
- (07/29) Tuesday 8:30 am
- Kokalj and de Gironcoli PWScF installation and hands-on examples
- (07/29) Tuesday 10:45 am
- (07/29) Tuesday 1:15 pm
- Cococcioni and Kokalj PWScf examples including LDA+U
- (07/29) Tuesday 3:30 pm
- Cococcioni and Kokalj PWScf examples including LDA+U [contd..]
- (07/30) Wednesday 8:30 am
- de Gironcoli and Kokalj Density functional perturbation theory and phonons; Phonon hands-on examples
- (07/30) Wednesday 10:45 am
- de Gironcoli and Kokalj Phonon hands-on examples
- (07/30) Wednesday 1:15 pm
- (07/30) Wednesday 2:45 pm
- de Gironcoli and Kokalj More phonon hands-on examples
- (07/31) Thursday 8:30 am
- da Silva Vlab cyberinfrastructure
- (07/31) Thursday 9:30 am
- da Silva, da Silveira, Wentzcovitch VLab demo
- (07/31) Thursday 10:30 am
- da Silva and da Silveira Vlab hands-on practice
- (07/31) Thursday 1:15 pm
- Karki, Winkler, and Kokalj Research presentations and discussion by tutorial participants
- (08/01) Friday 8:30 am
- Umemoto, Wu Research presentations
- (08/01) Friday 10:30 am
- da Silva and da Silveira Vlab hands-on practice