Optimization Techniques in Quantum Chemistry
Scope of the workshop
The aim of the workshop is to facilitate an intense scientific exchange of concepts and methodologies between electronic structure theory and state-of-the-art optimization techniques. This workshop aims to provide a forum for quantum chemists and physicists to present cutting-edge scientific challenges to the applied optimization community, while also affording mathematicians the opportunity to showcase modern optimization algorithms to an engaged applied audience.
About the Summer School
The summer school is structured to provide essential mathematical perspectives for grasping crucial subjects like the Schrödinger equation, Hartree-Fock methodology, and Coupled Cluster theory, with a specific focus on catering to a mathematical audience. These concepts will be presented in a rigorously mathematical manner, emphasizing their links to operator theory, constrained optimization, and algebra. The program will consist of two 60-minute lectures in the morning, complemented by interactive exercises and discussions in the afternoon to address any questions that may arise during the lectures. Participants can also opt for an introductory programming course on PySCF, a Python binding for electronic-structure calculations, which includes practical computational examples for enhanced understanding.
Dates and Deadlines
Workshop: 5th-7th of June 2024
Summer School: 3rd and 4th of June 2024
For summer school participants, please register by May 8th 2024 under the following link
List of Speakers
Summer School
- Yuehaw Khoo (University of Chicago)
- Erik Tellgren (UiO/Hylleraas Centre)
- Fabian Faulstich (Rensselaer Polytechnic Institute)
Workshop
- Markus Bachmayr
- Ronny Bergman
- Viktoriia Borovik
- Elene Derunova
- Gero Friesecke
- Muhammed Hassan
- Michael Herbst
- Andre Laestadius
- Estelle Massart
- Markus Penz
- Titus Pinta
- Marc-Olivier Renou
- Benjamin Stamm
- Tatjana Stykel
- Svala Sverrisdottir
- Bart Vandereycken
- Ralf Zimmermann
Schedule
Program Summer School
| Monday | Tuesday | |
| 9:00-10:30 | Introduction to Quantum Mechanics (Faulstich) | Introduction to Coupled Cluster (Faulstich) |
| Coffee Break | Coffee Break | |
| 10:45-12:15 | Introduction to Hartree-Fock and Density Functional Theory (Tellgren) | Mathematical Aspects of Coupled Cluster (Khoo) |
| Lunch | Lunch | |
| 14:00-15:30 | Mathematical Aspects of Density Functional Theory (Tellgren) | Introduction to DMRG (Khoo). |
| Coffee Break | Coffee Break | |
| 16:00- | Exercises | Exercises |
Program Workshop
| Wednesday | Thursday | Friday | |
| 9:00-9:45 | Ralf Zimmermann | Muhammed Hassan | Michael Herbst |
| 9:45-10:30 | Ronny Bergmann | Yuehaw Khoo | Benjamin Stamm |
| 10:30-11:00 | Coffee Break | Coffee Break | Coffee Break |
| 11:00-11:45 | Markus Penz | Svala Sverrisdottir | Titus Pinta |
| 11:45-12:30 | Erik Tellgren | Viktoriia Borovik | Andre Laestadius |
| 12:30-14:00 | Lunch (at own expense) | Lunch (at own expense) | Closing |
| 14:00-14:45 | Estelle Massart | Markus Bachmayr | |
| 14:45-15:30 | Tatjana Stykel | Gero Friesecke | |
| 16:00-16:30 | Coffee Break | Coffee Break | |
| 16:30-17:15. | Bart Vandereycken | Elena Derunova | |
| 17:15-18:00 | Marc-Olivier Renou | Discussion | |
| 18:30 | Welcome Reception |
Venue
Organizers
Fabian Faulstich (Rensselaer Polytechnic Institute)
Max Pfeffer (Georg-August-Universität Göttingen)
Mathias Oster (RWTH Aachen)