54. Heidelberger Physik Graduiertentage

Why is glass transparent? What gives silver and gold their distinct colors? How can we design better battery materials? Answering these questions requires solving the Schrödinger (or Dirac) equation for approximately 1023 electrons in an external potential—a task that poses immense computational challenges.

For a single electron in an external potential, modern computational tools can predict quantum dynamics with remarkable accuracy. However, solving the equations for systems with many electrons becomes infeasible using standard methods, as the computational effort scales exponentially with system size. For example, accurately calculating the binding energy of all electrons in an Fe atom would demand more storage and time than simulating the classical dynamics of every particle in the visible universe.

This lecture series introduces modern computational tools and their theoretical underpinnings for studying quantum materials. Starting with mean-field approaches like density functional theory (DFT), we will progressively explore advanced methods to account for strong electronic correlations, focusing on materials with open d and f shells. Emphasis will be placed on both ground-state properties and electron dynamics.

Participants are encouraged to bring their laptops. Codes and SSH access to pre-configured systems will be provided, enabling attendees to perform hands-on calculations and gain practical experience with state-of-the- art computational techniques.