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

Event details
Date | 16.07.2025 |
Hour | 16:00 › 17:30 |
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
Website: https://matmat.org/readinggroup/
Practical information
- General public
- Free
Organizer
- Electronic Structure Reading Group & COSMO seminar (joint event)
Contact
- Michael Herbst, Sanggyu Chong, Niklas Schmitz