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)


  • 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



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    



Fabian Faulstich (Rensselaer Polytechnic Institute)

Max Pfeffer (Georg-August-Universität Göttingen)

Mathias Oster (RWTH Aachen)