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

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 9:30 Welcome and Opening Remarks
9:30 - 10:30
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Overview: Electronic Structure Theory for the Ground State
PDF Presentation

11:00 - 12:00
Kieron Burke (University of California, Irvine (UCI))

Electronic Structure Beyond the Ground State
PDF Presentation

 
12:00 - 1:30 Lunch (on your own)

Afternoon Session

1:30 - 2:30
Eric Cances (École Nationale des Ponts-et-Chaussées)

Mathematical Foundations of DFT
PDF Presentation

2:45 - 3:45
4:00 - 5:00 Poster Parade
5:00 - 6:30 Poster Session and Welcome Gathering
7:00 - 8:30 Dinner

Tuesday, July 22, 2014

Morning Session

The Basics of DFT

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 10:00
Christian Ratsch (Institute for Pure and Applied Mathematics)

Electronic Structure Theory for Periodic Systems: The Concepts
PDF Presentation

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

Afternoon Session

2:00 - 2:30
Lydia Nemec (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Introduction to Hands-on Exercise 1: Basics of Electronic Structure Theory; Tutorial Leader: Oliver Hofmann
PDF Presentation

2:30 - 6:00
Oliver Hofmann (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Hands-on Exercise 1: Basics of Electronic Structure Theory; Tutorial Leader: Oliver Hofmann
PDF Presentation

6:30 - 8:00 Dinner

Evening Session

8:00 - 10:00 Additional computer time with tutors on hand

Wednesday, July 23, 2014

Morning Session

Periodic Systems

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 10:00
Alexandre Tkatchenko (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Van der Waals Interactions in Molecules and Materials
PDF Presentation

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
PDF Presentation

 
12:30 - 2:00 Lunch (on your own)

Afternoon Session

2:00 - 2:30
Lydia Nemec (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Introduction to Hands-On Exercise 2: Periodic Systems; Tutorial Leader: Bjoern Bieniek
PDF Presentation

2:30 - 6:00
Bjoern Bieniek (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Hands-On Exercise 2: Periodic Systems; Tutorial Leader: Bjoern Bieniek
PDF Presentation

6:30 - 8:00 Dinner

Evening Session

8:00 - 10:00 Additional computer time with tutors on hand

Thursday, July 24, 2014

Morning Session

Beyond LDA and GGA and Molecular Dynamics

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 10:00
10:15 - 11:15
Adrienn Ruzsinszky (Temple University)

Beyond Conventional Functionals in DFT
PDF Presentation

 
11:30 - 12:30
Luca Ghiringhelli (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Statistical Mechanics and Molecular Dynamics
PDF Presentation

 
12:30 - 2:00 Lunch (on your own)

Afternoon Session

2:00 - 2:30
Jan Hermann (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Introduction to Hands-On Exercise 3: Van der Waals; Tutorial Leader: Alex Tkatchenko
PDF Presentation

2:30 - 6:00
Alexandre Tkatchenko (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Hands-On Exercise 3: Van der Waals; Tutorial Leader: Alex Tkatchenko
PDF Presentation

6:30 - 8:00 Dinner

Evening Session

8:00 - 10:00 Additional computer time with tutors on hand

Friday, July 25, 2014

Morning Session

Molecular Dynamics and NQE

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 10:00
Luca Ghiringhelli (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Search for Minimum Energy Paths: Nudged Elastic Band and Beyond
PDF Presentation

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

Afternoon Session

2:00 - 2:30
Mariana Rossi (University of Oxford)

Introduction to Hands-On Exercise 4: Molecular Dynamics; Tutorial Leader: Mariana Rossi and Luca Ghiringhelli

2:30 - 6:00
Luca Ghiringhelli (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Hands-On Exercise 4: Molecular Dynamics; Tutorial Leader: Mariana Rossi and Luca Ghiringhelli
PDF Presentation

6:30 - 8:00 Dinner

Evening Session

8:00 - 10:00 Additional computer time with tutors on hand

Saturday, July 26, 2014

Morning Session

9:00 - 2:00 Tutorial Session
2:00 - 8:00 Conference Social

Sunday, July 27, 2014

Morning Session

10:00 - 4:00 Tutorial Session

Monday, July 28, 2014

Morning Session

Frontier Methods for Ground States and Excited States

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 10:00
Patrick Rinke (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Excited-state properties
PDF Presentation

 
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
PDF Presentation

 
11:30 - 12:30
Steven G. Louie (University of California, Berkeley (UC Berkeley))

Neutral Excitations and the Bethe-Salpeter Approach

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

Afternoon Session

2:00 - 2:30
Arvid Ihrig (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Introduction to Hands-On Exercise 5: Theoretical Spectroscopy; Tutorial Leader: Patrick Rinke
PDF Presentation

2:30 - 6:00
Patrick Rinke (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Hands-On Exercise 5: Theoretical Spectroscopy; Tutorial Leader: Patrick Rinke
PDF Presentation

6:30 - 8:00 Dinner

Evening Session

8:00 - 10:00 Additional computer time with tutors on hand

Tuesday, July 29, 2014

Morning Session

Spectroscopies and Transport

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 10:00
Ferdinand Evers (Karlsruhe Institute of Technology (KIT))

Molecular Transport

10:15 - 11:15
 
11:30 - 12:30
Christian Carbogno (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Phonons and Thermal Transport
PDF Presentation

 
12:30 - 2:00 Lunch (on your own)

Afternoon Session

2:00 - 2:30
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
PDF Presentation

2:30 - 6:00
Christian Carbogno (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Hands-On Exercise 6: Phonons, Lattice Expansion, and Band-gap Renormalization; Tutorial Leader: Christian Carbogno
PDF Presentation

6:30 - 8:00 Dinner

Evening Session

8:00 - 10:00 Additional computer time with tutors on hand

Wednesday, July 30, 2014

Morning Session

Kinetics

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 10:00
Peter Kratzer (Universität Duisburg-Essen)

Kinetic Monte Carlo Modelling of Semiconductor Growth
PDF Presentation

 
10:15 - 11:15
11:30 - 12:30
Baron Peters (University of California, Santa Barbara (UC Santa Barbara))

Transition path sampling and quantitative mechanistic hypothesis testing

 
12:30 - 2:00 Lunch (on your own)

Afternoon Session

2:00 - 2:30
Noa Marom (Tulane University)

Introduction to Hands-On Exercise 7: Structure search and excited states in clusters; Tutorial Leader: Noa Marom
PDF Presentation

2:30 - 6:00
Noa Marom (Tulane University)

Hands-On Exercise 7: Structure search and excited states in clusters; Tutorial Leader: Noa Marom
PDF Presentation

6:30 - 8:00 Dinner

Evening Session

8:00 - 10:00 Additional computer time with tutors on hand

Thursday, July 31, 2014

Morning Session

Multiscale & Big Data

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 10:00
Stan Osher (University of California, Los Angeles (UCLA))

What Sparsity and l1 Optimization Can Do For You
PDF Presentation

 
10:15 - 11:15
Gus Hart (Brigham Young University)

Multiscale modeling with cluster expansion
PDF Presentation

11:30 - 12:30
Matthias Rupp (Universität Basel)

Machine Learning Models
PDF Presentation

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

Afternoon Session

2:00 - 2:30
Gus Hart (Brigham Young University)

Introduction to Hands-On Exercise 8: Multiscale Models; Tutorial Leader: Gus Hart
PDF Presentation

2:30 - 6:00
Gus Hart (Brigham Young University)

Hands-On Exercise 8: Multiscale Models; Tutorial Leader: Gus Hart
PDF Presentation

6:30 - 8:00 Dinner

Evening Session

8:00 - 10:00 Additional computer time with tutors on hand

Friday, August 1, 2014

Morning Session

Multiscale & Big Data

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 - 10:00
Carlos Garcia-Cervera (University of California, Santa Barbara (UC Santa Barbara))

Multiscale Modeling
PDF Presentation

10:15 - 11:15
Sadasivan Shankar (Intel Corporation)

DFT for Materials Design – Back to the Future

11:30 - 12:30
Rampi Ramprasad (University of Connecticut)

The Materials Genome
PDF Presentation