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

July 21 - August 1, 2014

Schedule


Monday, July 21, 2014

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

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

Mathematical Foundations of DFT
PDF Presentation

2:45 - 3:45

Tuesday, July 22, 2014

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
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


Wednesday, July 23, 2014

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

 
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


Thursday, July 24, 2014

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

 
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


Friday, July 25, 2014

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
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


Monday, July 28, 2014

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

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


Tuesday, July 29, 2014

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

 
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


Wednesday, July 30, 2014

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

 
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


Thursday, July 31, 2014

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

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


Friday, August 1, 2014

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