Workshop I: Quantum and Atomistic Modeling of Materials Defects - IPAM

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

08:00-09:00
Check-In/Light Breakfast (Hosted by IPAM)
09:00-09:50
Chris Van de Walle (University of California, Santa Barbara (UCSB))
Hybrid Functional Calculations of Defects in Materials for Optoelectronics and Quantum Information Science
10:00-10:15
Break
10:15-11:05
Peter Kratzer (Universität Duisburg-Essen)
First-Principles Calculations of Point Defects in Semiconductors: Formation Energies, Electronic Properties, and Diffusion
11:15-11:30
Break
11:30-12:20
Feng Liu (University of Utah)
An Efficient Method for Calculating Host and Defect Deformation Potential Based on the Concept of Quantum Electronic Stress

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Zhenyu Zhang (University of Science and Technology of China)
Atomistic Formation Mechanisms and Functionalization of Epitaxial Graphene on Transition Metal Substrates
15:30-16:00
Break
16:00-16:50
Steven Valone (Los Alamos National Laboratory)
Modeling Material Defects with the Fragment Hamiltonian Approach
17:00-18:30
Poster Session & Reception (Hosted by IPAM)

Tuesday, October 2, 2012

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Arthur Voter (Los Alamos National Laboratory)
Recent Developments in Accelerated Molecular Dynamics
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
Jacques Amar (University of Toledo)
Temperature-Accelerated Dynamics Simulations of Thin-Film Growth

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Tony Lelièvre (Ecole des Ponts ParisTech)
Analysis of Accelerated Dynamics Methods
15:00-15:15
Break
15:15-16:05
Roger Smith (Loughborough University)
Atomistic Modelling and Control of Defects Produced in Thin Film Growth
16:15-16:30
Break
16:30-17:20
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

08:00-09:00
Continental Breakfast
09:00-09:50
Richard Hennig (University of Florida)
Control of Nanocrystal Morphology and Assembly and Quantum Monte Carlo Method for Solvation
10:00-10:15
Break
10:15-11:05
Gianfranco Pacchioni (University of Milano-Bicocca)
Theory of Magnetic Impurities in Insulating and Semiconducting Oxides. Problems (and Solutions?)
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

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Vikram Gavini (University of Michigan)
Electronic Structure Calculations at Macroscopic Scales
15:00-15:15
Break
15:15-16:05
Susan Sinnott (Pennsylvania State University)
Development and Application of Charge Optimized Many-Body (COMB) Potentials to Surface Chemistry and Heterogeneous Material Interfacial Interactions
16:15-16:30
Break
16:30-17:20
Gang Lu (California State University, Northridge (CSU Northridge))
Quantum Mechanics Based Multiscale Modeling of Materials

Thursday, October 4, 2012

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
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 (University of Luxembourg)
Van der Waals Interactions in Molecules and Condensed Matter, including Systems with Defects
11:15-11:30
Break
11:30-12:20
Jutta Rogal (Interdisciplinary Centre for Advanced Materials Simulation (ICAMS))
Solid-Liquid Interface Free Energies and Structural Phase Transformations - Atomistic Approaches for Rare Event Systems

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Carlos Garcia-Cervera (University of California, Santa Barbara (UCSB))
Multigrid Methods in Multiscale Modeling of Atomistic Solids
15:30-16:00
Break
16:00-16:50
Lin Lin (Lawrence Berkeley Laboratory)
Towards Direct and Accurate ab initio Modeling of Material Defects at Large Scale

Friday, October 5, 2012

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
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 (Courant Institute of Mathematical Sciences)
Improved Diffusion Monte Carlo
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

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Gabriel Stoltz (École Nationale des Ponts-et-Chaussées (ENPC))
The Microscopic Origin of the Macroscopic Dielectric Permittivity of Crystals
15:30-16:00
Break
16:00-16:50
Sidney Yip (Massachusetts Institute of Technology)
Slow Dynamics: A Case Study
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