Hands-on Summer School: Electronic Structure Theory for Materials and (Bio)molecules - IPAM

Hands-on Summer School: Electronic Structure Theory for Materials and (Bio)molecules

July 21 - August 1, 2014

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, July 21, 2014

Morning Session

First Principles - Overview
08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:30
Welcome and Opening Remarks
09:30-10:30
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Overview: Electronic Structure Theory for the Ground State
11:00-12:00
Kieron Burke (University of California, Irvine (UCI))
Electronic Structure Beyond the Ground State

Afternoon Session

12:00-13:30
Lunch (on your own)
13:30-14:30
Eric Cances (École Nationale des Ponts-et-Chaussées)
Mathematical Foundations of DFT
14:45-15:45
John Perdew (Temple University)
Climbing the Ladder of Density Functional Approximations
16:00-17:00
Poster Parade
17:00-18:30
Poster Session and Welcome Gathering
19:00-20:30
Dinner

Tuesday, July 22, 2014

Morning Session

The Basics of DFT
08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-10:00
Christian Ratsch (Institute for Pure and Applied Mathematics)
Electronic Structure Theory for Periodic Systems: The Concepts
10:15-11:15
Volker Blum (Duke University)
Practical Implementations: The Nuts and Bolts of DFT (Part I)
11:30-12:30
Bjoern Lange (Duke University)
Practical Implementations: The Nuts and Bolts of DFT (Part II)

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:30
Lydia Nemec (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Introduction to Hands-on Exercise 1: Basics of Electronic Structure Theory; Tutorial Leader: Oliver Hofmann
14:30-18:00
Oliver Hofmann (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Hands-on Exercise 1: Basics of Electronic Structure Theory; Tutorial Leader: Oliver Hofmann
18:30-20:00
Dinner
20:00-22:00
Additional computer time with tutors on hand

Wednesday, July 23, 2014

Morning Session

Periodic Systems
08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-10:00
Alexandre Tkatchenko (University of Luxembourg)
Van der Waals Interactions in Molecules and Materials
10:15-11:15
Anderson Janotti (University of California, Santa Barbara (UC Santa Barbara))
The Plane-Wave Pseudopotential Approach
11:30-12:30
David Singh (Oak Ridge National Laboratory)
The (Linearized) Augmented Plane Wave Method

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:30
Lydia Nemec (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Introduction to Hands-On Exercise 2: Periodic Systems; Tutorial Leader: Bjoern Bieniek
14:30-18:00
Bjoern Bieniek (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Hands-On Exercise 2: Periodic Systems; Tutorial Leader: Bjoern Bieniek
18:30-20:00
Dinner
20:00-22:00
Additional computer time with tutors on hand

Thursday, July 24, 2014

Morning Session

Beyond LDA and GGA and Molecular Dynamics
08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-10:00
Ken Jordan (University of Pittsburgh)
Quantum Chemistry Approaches to the Electron Correlation Problem
10:15-11:15
Adrienn Ruzsinszky (Temple University)
Beyond Conventional Functionals in DFT
11:30-12:30
Luca Ghiringhelli (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Statistical Mechanics and Molecular Dynamics

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:30
Jan Hermann (Freie Universität Berlin)
Introduction to Hands-On Exercise 3: Van der Waals; Tutorial Leader: Alex Tkatchenko
14:30-18:00
Alexandre Tkatchenko (University of Luxembourg)
Hands-On Exercise 3: Van der Waals; Tutorial Leader: Alex Tkatchenko
18:30-20:00
Dinner
20:00-22:00
Additional computer time with tutors on hand

Friday, July 25, 2014

Morning Session

Molecular Dynamics and NQE
08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-10:00
Luca Ghiringhelli (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Search for Minimum Energy Paths: Nudged Elastic Band and Beyond
10:15-11:15
Mauro Maggioni (Johns Hopkins University)
Geometric methods for the learning fast simulators of high-dimensional dynamical systems, and global reaction coordinates
11:30-12:30
Mariana Rossi (Max Planck Institute for the Structure and Dynamics of Matter)
Quantum nuclei: (ab initio) path integral molecular dynamics for static and dynamic observables

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:30
Mariana Rossi (Max Planck Institute for the Structure and Dynamics of Matter)
Introduction to Hands-On Exercise 4: Molecular Dynamics; Tutorial Leader: Mariana Rossi and Luca Ghiringhelli
14:30-18:00
Luca Ghiringhelli (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Hands-On Exercise 4: Molecular Dynamics; Tutorial Leader: Mariana Rossi and Luca Ghiringhelli
18:30-20:00
Dinner
20:00-22:00
Additional computer time with tutors on hand

Saturday, July 26, 2014

Morning Session

09:00-14:00
Tutorial Session

Afternoon Session

14:00-20:00
Conference Social

Sunday, July 27, 2014

Morning Session

10:00-16:00
Tutorial Session

Monday, July 28, 2014

Morning Session

Frontier Methods for Ground States and Excited States
08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-10:00
Patrick Rinke (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Excited-state properties
10:15-11:15
Xinguo Ren (University of Science and Technology of China)
Making GW, the Random Phase Approximation and Beyond Work with Localized Orbitals
11:30-12:30
Steven G. Louie (University of California, Berkeley (UC Berkeley))
Neutral Excitations and the Bethe-Salpeter Approach

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:30
Arvid Ihrig (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Introduction to Hands-On Exercise 5: Theoretical Spectroscopy; Tutorial Leader: Patrick Rinke
14:30-18:00
Patrick Rinke (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Hands-On Exercise 5: Theoretical Spectroscopy; Tutorial Leader: Patrick Rinke
18:30-20:00
Dinner
20:00-22:00
Additional computer time with tutors on hand

Tuesday, July 29, 2014

Morning Session

Spectroscopies and Transport
08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-10:00
Ferdinand Evers (Karlsruhe Institute of Technology (KIT))
Molecular Transport
10:15-11:15
John Rehr (University of Washington)
Theory and Interpretation of Core-level Spectroscopies
11:30-12:30
Christian Carbogno (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Phonons and Thermal Transport

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:30
Christian Carbogno (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Introduction to Hands-On Exercise 6: Phonons, Lattice Expansion, and Band-gap Renormalization; Tutorial Leader: Christian Carbogno
14:30-18:00
Christian Carbogno (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Hands-On Exercise 6: Phonons, Lattice Expansion, and Band-gap Renormalization; Tutorial Leader: Christian Carbogno
18:30-20:00
Dinner
20:00-22:00
Additional computer time with tutors on hand

Wednesday, July 30, 2014

Morning Session

Kinetics
08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-10:00
Peter Kratzer (Universität Duisburg-Essen)
Kinetic Monte Carlo Modelling of Semiconductor Growth
10:15-11:15
Daniel Berger (Technical University Munich (TUM))
Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
11:30-12:30
Baron Peters (University of California, Santa Barbara (UC Santa Barbara))
Transition path sampling and quantitative mechanistic hypothesis testing

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:30
Noa Marom (Carnegie Mellon University)
Introduction to Hands-On Exercise 7: Structure search and excited states in clusters; Tutorial Leader: Noa Marom
14:30-18:00
Noa Marom (Carnegie Mellon University)
Hands-On Exercise 7: Structure search and excited states in clusters; Tutorial Leader: Noa Marom
18:30-20:00
Dinner
20:00-22:00
Additional computer time with tutors on hand

Thursday, July 31, 2014

Morning Session

Multiscale & Big Data
08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-10:00
Stan Osher (University of California, Los Angeles (UCLA))
What Sparsity and l1 Optimization Can Do For You
10:15-11:15
Gus Hart (Brigham Young University)
Multiscale modeling with cluster expansion
11:30-12:30
Matthias Rupp (MLPRC2)
Machine Learning Models

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:30
Gus Hart (Brigham Young University)
Introduction to Hands-On Exercise 8: Multiscale Models; Tutorial Leader: Gus Hart
14:30-18:00
Gus Hart (Brigham Young University)
Hands-On Exercise 8: Multiscale Models; Tutorial Leader: Gus Hart
18:30-20:00
Dinner
20:00-22:00
Additional computer time with tutors on hand
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