Infrastructure For Computational Mineral Physics

A Community Consultation Workshop, August 29-31, 2010

University of Minnesota 3-111 Keller Hall, 200 Union Street SE Minneapolis, MN 55455-0170

Organizer:

• Renata Wentzcovitch (UMN)

Steering Committee:

• Renata Wentzcovitch (UMN)
• Artem Oganov (Stony Brook)

	Schedule 8/30	Speaker	Video
7:20 am	Breakfast
8:00 am	Welcome	Renata and Artem
8:10 am	COMPRES: Organization overview	Quentin Williams (UCSC)	part 1 part 2
8:25 am	COMPRES: planning for the next five years	Don Weidner (Stony Brook)	part 1 part 2
8:40 am	First principles thermoelasticity of minerals	Renata Wentzcovitch (UMN)	part 1 part 2 part 3
9:10 am	Structure prediction: minerals, materials, and some new science ahead of us	Artem Oganov (Stony Brook)	part 1 part 2 part 3
9:40 am	Break
10:00 am	An overview of the Minnesota Supercomputing Institute	Jorge Vinals (MSI)	full
10:30 am	Time dependent density functional theory in PARSEC and in the Quantum ESPRESSO	Yousef Saad (UMN)	part 1 part 2
10:55 am	CIG: Overview of goals, implementation, and evolution	Peter Van Keken (Ann Arbor)	part 1 part 2
11:20 am	Cluster, surface, and bulk calculations in geochemical applications: Challenges in finding the right approach	Udo Becker (Ann Arbor)	part 1 part 2
11:45 am	Lunch
1:00 pm	Density functional theory for mineral physics	Don Truhlar (UMN)	part 1 part 2 part 3
1:25 pm	Interface between experiments and computations	Kanani Lee (Yale)	part 1 part 2
1:45 pm	Insights into the nature of hydrous ringwoodite from experiment and theory	Wendy Panero (Ohio State)	part 1 part 2
2:05 pm	Isotope signatures of high pressure / high temperature processes	Edwin Schauble (UCLA)	part 1 part 2
2:25 pm	Phase transitions in ice: a multi-level challenge calculation	Koichiro Umemoto (UMN)	full
2:45 pm	Mineral properties at high pressure using ab initio methods	Li Li (Stony Brook)	part 1 part 2
3:05 pm	Break
3:30 pm	Computer simulation and visualization studies of disordered and defective systems	Bijaya Karki (LSU)	part 1 part 2
3:55 pm	Alloy theory tools for mineral physics	Dane Morgan (UW)	part 1 part 2
4:20 pm	Long break for dinner
6:45 pm	Evening discussion Sample Themes The dream: uninterrupted funding for code development/maintenance/support. The other dream: hardware for code development and interactivity jobs Technical personnel Database development Specialized toolkits Tutorials, interships, travel grants, and other outreach activities.
7:00 am	8/31 Breakfast
8:00 am	Transition metals in nature	Boris Kiefer (U of NM)	part 1 part 2
8:25 am	DFT+U calculations in strongly correlated minerals	Matteo Cococcioni (UMN)	part 1 part 2 part 3
8:50 am	First-principles calculations of thermal conductivity of minerals	JJ Dong (Auburn U)	part 1 part 2 part 3
9:15 am	Computational Research: Reflections from PhD to Postdoc	Amy Bengtson (Ann Arbor)	full
9:30 am	Calculations of spin crossovers with DFT+U	Han Hsu (UMN)	full
9:45 am	USPEX - evolutionary crystal structure prediction	Andriy Lyakhov (Stony Brook)	full
10:00 am	Break
10:30 am	A cyberinfrastructure for first principles calculations and searchable databases.	Vlab (MSI)	part 1 part 2
10:50 am	Resources at the Minnesota Supercomputing Institute	Birali Runesha (MSI) </a>	part 1 part 2
11:10 am	Discussion of wiki content
12:10 pm	Lunch
1:00 pm	Discussion, meeting summary, report outline, etc.

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