VLab tutorial on computational materials / mineral physics
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 2-week tutorial on first principles calculations. The tutorial will take place between May 21 and June 03, 2006, at MSI, University Of Minnesota, Minneapolis.
The first week will consist of presentations on theoretical foundations. Whole-day lectures will be intercalated by recitations. The second week will consist of hands-on experience with the open source (and free!!) package Quantum ESPRESSO and will invlove whole- day instruction with exercises on predetermined problems.
The syllabus will include some of these topics: 1st-2nd weeks: electron gas, Bloch functions and band structure, phonons, Hartree-Fock method, Density Functional Theory, exchange correlation functionals, pseudopotentials, density functional perturbation theory, molecular dynamics. 2nd week: Quantum ESPRESSO package, i.e., PWSCF, PHONON, CPWe, plus auxiliary programs.
Confirmed instructors at present: Dario Alfe’ (UCL), Philip B. Allen (Stony Brook), Stefano Baroni (DEMOCRITOS & SISSA), Matteo Cococcioni (MIT/U of Minnesota), Stefano de Gironcoli (DEMOCRITOS & SISSA), Nicola Marzari (MIT), Ilja Siepmann (U of Minnesota), Don Truhlar (U of Minnesota), Renata Wentzcovitch (U of Minnesota).
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The VLab, with the aid of MSI, will cover registration fees and will try to cover 100% of lodging and meals for all participants. The final level of financial support will be established after the pre-registration deadline. Please write asap to Debbie Schutta (dschutta@msi.umn.edu) to pre-register and guarantee a spot. The number of participants will be limited. The pre-registration deadline is January 15, 2006.
Lectures
Lectures in the first week are in Walter 402, except 5/22. Lectures on 5/22 and 5/26 afternoons, and in the second week are in Lind 24.
Lectures are from 9-noon and 2-5 pm everyday. There will be 15 minute breaks in the morning and afternoon.
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1st week
(5/21) Sunday
- Arrival and reception at the Walter Library Bldg. room 401 at 6 pm.
(5/22) Monday (Siepmann, Wentzcovitch, and Kiefer)
- MD (various ensembles) + VCSMD (Walter 402)
- Practice with VCSMD code (Lind 24) (5/23) Tuesday (Allen, Wentzcovitch, Kiefer) (Walter 402)
- Phonons
- Bloch's theorem
- k-space
- QHA (Lind 24)
(5/24) Wednesday (Allen, Wentzcovitch, Kiefer) (Walter 402 all day) (Lind 24 available after hours also)
- Tight binding
- Band structures
- Introduction to plane wave calculations (including forces and stresses)
(5/25) Thursday (Dahlke, Zhou, Wentzcovitch, Kiefer) (Walter 402 all day) (Lind 24 available after hours also)
- DFT (Kohn-Sham + Mermin) functionals
- Self-consistency cycle
- Hartree-Foch
- Exchage/correlation functionals
(5/26) Friday (Baroni, Kohlmeyer, Kokalj) (Walter 402 in the morning) (Lind 24 in the afternoon)
- Plane-wave pseudopotential calculations (SB)
- DFPT (SB)
- Introduction to the package (SB)
- Code installation (Kohlmeyer)
- GUI + XCRYSDEN (Kokalj)
(5/27) Saturday (de Gironcoli, A. Kokalj, da Silva ) (Lind 24 all day)
- Input build up (SdG)
- How to translate Wyckoff Xtal structures into QE inputs (SdG)
- Simple examples of band-structure calculations + simple cell optimization
- How to submit jobs
- Introduction to auxiliary programs ((p)DOS, charge density, Xtal structure drawing) (AK)
(5/28) Sunday (no instructors assigned) (Lind 24 all day)
- Computer Lab available for use 2nd week (5/29) Monday (Sbraccia, Kokalj, da Silva, Wentzcovitch) (Lind 24 all day)
- Spin polarized super-cell calculations w/ constrained occupation combined with cell optimization
- Draw outputs from calculation
(5/30) Tuesday (Sbraccia, Cococcioni) (Lind 24 all day)
- Morning: exploring the energy landscape - NEB, metadynamics and the like (CB)
- Afternoon: Computer lab (a detailed worked out example + discussion with the instructors)
(5/31) Wednesday (de Gironcoli, Bonini, da Silva, Umemoto ) (Lind 24 all day)
- Phonons
- Draw phonon dispersions
- Prepare input for thermodynamics program
- Calculation of thermodynamic properties
(6/1) Thursday (Cococcioni, da Silva, Umemoto) (Lind 24 all day)
- LDA+U
- Repeat calculations in Mg3Fe1Si4O12 using now LDA+U
(6/2) Friday (Marzari, Bonini) (Lind 24 all day)
- Car-Parrinello MD
- Car Parrinello code + hands-on experience
(6/3) Saturday (da Silva, Umemoto) (Lind 24)
- Work in the lab
- Departure after lunch