Electronic Structure Reading Group: The Orbital Transformation Method


Event details

Date 27.05.2024
Hour 16:0017:30
Speaker Edrick Solís González
Category Conferences - Seminars
Event Language English
UPDATE(23.05.24): The room has changed to MA B2 485.

The orbital trasformation (OT) method1 allows an efficient optimization of single-determinant wave functions. It is used in electronic structure libraries, such as CP2K and SIRIUS. In this talk, I will try to give some mathematical intuition behind this method.

[1] VandeVondele, Joost, and Jürg Hutter. "An efficient orbital transformation method for electronic structure calculations." The Journal of chemical physics 118.10 (2003): 4365-4369.


The electronic structure reading group brings together researchers and students interested in mathematical aspects of electronic structure problems and adjacent topics, including:
  • Density Functional Theory
  • Many-body Schrödinger equation for electrons
  • Born-Oppenheimer Molecular Dynamics
  • Numerical analysis and error control
For updates, join the matrix chat room at #electronic-structure:epfl.ch (requires a GASPAR account).

Website: https://matmat.org/readinggroup/

Practical information

  • General public
  • Free


  • Muhammad Hassan, EPFL Michael Herbst, EPFL