Workshop I: Quantum and Atomistic Modeling of Materials Defects

Part of the Long Program Materials Defects: Mathematics, Computation, and Engineering
October 1 - 5, 2012

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 1, 2012

Morning Session
8:00 - 9:00 Check-In/Light Breakfast (Hosted by IPAM)
9:00 - 9:50
Chris Van de Walle (University of California, Santa Barbara (UC Santa Barbara))

Hybrid Functional Calculations of Defects in Materials for Optoelectronics and Quantum Information Science

10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50
Steven Valone (Los Alamos National Laboratory)

Modeling Material Defects with the Fragment Hamiltonian Approach

5:00 - 6:30 Poster Session & Reception (Hosted by IPAM)

Tuesday, October 2, 2012

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:50
Arthur Voter (Los Alamos National Laboratory)

Recent Developments in Accelerated Molecular Dynamics
PDF Presentation
10:00 - 10:15 Break
10:15 - 11:05
Blas Uberuaga (Los Alamos National Laboratory)

Applications of Accelerated Molecular Dynamics in Materials Science

11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:50
Tony Lelièvre (Ecole des Ponts ParisTech)

Analysis of Accelerated Dynamics Methods

3:00 - 3:15 Break
3:15 - 4:05
4:15 - 4:30 Break
4:30 - 5:20
Yvon Maday (Université de Paris VII (Denis Diderot) et Université de Paris VI (Pierre et Marie Curie))

Finite Element Approximation for Electronic Structure Calculations


Wednesday, October 3, 2012

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
Nick Kioussis (California State University, Northridge (CSU Northridge))

DFT Calculations of Stability and Mobility of Point Defects in Metals

12:30 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:50
Vikram Gavini (University of Michigan)

Electronic Structure Calculations at Macroscopic Scales

3:00 - 3:15 Break
3:15 - 4:05
4:15 - 4:30 Break
4:30 - 5:20
Gang Lu (California State University, Northridge (CSU Northridge))

Quantum Mechanics Based Multiscale Modeling of Materials
PDF Presentation

Thursday, October 4, 2012

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:50
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)

Ab initio Computation of Free Energies

10:00 - 10:15 Break
10:15 - 11:05
Alexandre Tkatchenko (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Van der Waals Interactions in Molecules and Condensed Matter, including Systems with Defects

11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
Carlos Garcia-Cervera (University of California, Santa Barbara (UC Santa Barbara))

Multigrid Methods in Multiscale Modeling of Atomistic Solids

3:30 - 4:00 Break
4:00 - 4:50

Friday, October 5, 2012

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:50
David Ceperley (University of Illinois at Urbana-Champaign)

Prospects for Quantum Monte Carlo Methods for Calculating Defects in Materials

10:00 - 10:15 Break
10:15 - 11:05
Jonathan Weare (University of Chicago)

Improved Diffusion Monte Carlo
PDF Presentation
11:15 - 11:30 Break
11:30 - 12:20
Eric Cances (École Nationale des Ponts-et-Chaussées)

The Kohn-Sham Model for Crystals with Local Defects

12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
Gabriel Stoltz (École Nationale des Ponts-et-Chaussées (ENPC))

The Microscopic Origin of the Macroscopic Dielectric Permittivity of Crystals

3:30 - 4:00 Break
4:00 - 4:50
Sidney Yip (Massachusetts Institute of Technology)

Slow Dynamics: A Case Study