Workshop on Materials Computation

data science and multiscale modeling

Program

The program will run from 11:30am Monday, August 14th, to 5:30pm Tuesday, August 15th. Live webcast

Workshop Program

Mon. August 14th

11:30am Check-in and lunch (NCSA Atrium)
12:45pm Opening remarks and welcome (NCSA 1122)

Session 1: Computation Across Scales
1:00pm Shiwei Zhang, College of William and Mary (NCSA 1122)
Inside materials computation — the many electron problem

2:00pm Ryan Elliott, University of Minnesota (NCSA 1122)
OpenKIM: Tested portable interatomic models for molecular and multiscale simulations

3:00pm break (NCSA Atrium)

3:15pm Danny Perez, Los Alamos National Lab (NCSA 1122)
Leveraging massive parallelism to extend atomistic simulation timescales

4:15pm Somnath Ghosh, Johns Hopkins University (NCSA 1122)
Spatial and Temporal Multiscale Models for Addressing the Integrated Computational Structure-Materials Engineering Initiative

5:15pm Discussion, Posters, Reception (NCSA Atrium)

7:00pm Dinner (by invitation)
8:30pm After dinner talk — Prof. Paul Braun, Director of MRL (by invitation)

Tue. August 15th

8:00am Coffee and light breakfast (NCSA Atrium)
8:45amĀ Remarks and welcome from Bill Gropp, Director of NCSA (NCSA 1122)

Session 2: Posters: Computational Materials at UIUC
9:00am Poster introduction speed round (NCSA 1122)
10:15am Posters and discussion (NCSA Atrium)

More information on Poster Session

11:45am Lunch (NCSA Atrium)

Session 3: Materials and Data Science
12:45pm Logan Ward, University of Chicago (NCSA 1122)
Materials Data Facility: A distributed model for the materials data community

1:45pm Maria Chan, Argonne National Lab (NCSA 1122)
Understanding and improving renewable energy materials by combining experimental characterizing, first principles modeling, and data science

2:45pm break (NCSA Atrium)

3:00pm Stephen Foiles, Sandia National Lab (NCSA 1122)
Using molecular dynamics to understand the complexity of grain boundaries

4:00pm Alejandro Strachan, Purdue University (NCSA 1122)
Molecular dynamics exploration of new materials and phenomena – how can we quantify uncertainties?

5:00pm Wrap-up session — organizers and guests (NCSA 1122)