Infrastructure For Computational Mineral Physics

on August 29, 2010

A Community Consultation Workshop, August 29-31, 2010

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


  • Renata Wentzcovitch (UMN)

Steering Committee:

  • Renata Wentzcovitch (UMN)
  • Artem Oganov (Stony Brook)
7:20 am
8:00 am
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
10:00 am
An overview of the Minnesota Supercomputing Institute
Jorge Vinals (MSI)
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
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)
2:45 pm
Mineral properties at high pressure using ab
initio methods
Li Li (Stony Brook)
part 1 part 2
3:05 pm
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
  1. The dream: uninterrupted funding for code development/maintenance/support.
  2. The other dream: hardware for code development and interactivity jobs
  3. Technical personnel
  4. Database development
  5. Specialized toolkits
  6. Tutorials, interships, travel grants, and other outreach activities.
7:00 am
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)
9:30 am
Calculations of spin crossovers with DFT+U
Han Hsu (UMN)
9:45 am
USPEX - evolutionary crystal structure prediction
Andriy Lyakhov
(Stony Brook)
10:00 am
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
1:00 pm
Discussion, meeting summary, report outline, etc.