News

Benchmarking Core Excitations

Table of contents figure
The accuracy of high-level eigenvalue self-consistent GW calculations (evGW0) for 1s core levels of organic molecules is assessed

The GW Green's function method has become a popular tool to compute valence excitations for a wide range of substances and materials. In this article, we test the GW method on X-ray photoelectron spectra. We present a benchmark study for 65 molecular 1s excitations. Our absolute and relative GW core-level binding energies agree within 0.3 and 0.2 eV with experiment, respectively. More information can be found in

Accurate Absolute and Relative Core-Level Binding Energies from GW, D. Golze, L, Keller, and P. Rinke, J. Phys. Chem. Lett. 11, 1840 (2020)

  • Published:
  • Updated:
Share
URL copied!

Related news

Smart City Challenge
Research & Art Published:

Four smart city pilot projects start in January 2021

Altogether 71 ideas were proposed to the international challenge for smart cities. 
ARTS open science roadshow, pic of the session
Research & Art Published:

European Open Science Cloud (EOSC) Finnish Forum webinar on 25th January

One of the speakers is Karel Luyben, the first president of the EOSC Association and a member of board at Aalto University.
Installation Talk 2020, Jarkko Niiranen
Research & Art Published:

Professor Jarkko Niiranen on the computational mechanics of microarchitectural solids and structures

'When developing models, we spend a lot of time on mathematical physics, numerical mathematics and computer programming, but the fundamental concepts of mechanics remain the same' says Niiranen in his installation talk.
A photo showing Dr. Dorothea Golze
Research & Art Published:

Computational physicist Dorothea Golze receives prestigious Emmy Noether Award

Dorothea Golze received funding from the German Research Foundation within the Emmy Noether Programme to establish her own junior research group at the Technical University of Dresden.