Electronic Structure Reading Group: Non-equilibrium Green's functions for electronic structure

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Event details

Date 16.07.2025
Hour 16:0017:30
Speaker Pol Febrer
Location
Category Conferences - Seminars
Event Language English

Green's Functions are a great mathematical tool to solve the DFT equations in a way that is linear scaling with respect to the number of atoms. At the same time, they also open the door for solving situations where electrons are out of equilibrium, through what is known as Non-Equilibrium Green's Functions (NEGF). For these reason, NEGF have been the workhorse of ballistic electronic transport simulations for more than two decades. In this session I will discuss how NEGF work, and I will do so in a way that will annoy the mathematicians in the room: by showing more drawings than equations.

References:
Paper explaining the combination of DFT and NEGF to simulate electronic transport: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.165401

"Non-Equilibrium Green's Functions for Dummies", a great, easy to read, description of NEGF: https://arxiv.org/abs/cond-mat/0210519

Paper describing PEXSI, a library that uses Green's Functions to solve the Khon Sham DFT equations in a linear scaling way: https://arxiv.org/abs/1606.00515


This event is jointly organized with the COSMO seminar.
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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

Contact

  • Michael Herbst, Sanggyu Chong, Niklas Schmitz

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