Simple accuracy boost for core excitation calculations

Relativistic corrections that are important for core excitations in molecules and materials are incorporated in complex quantum mechanical calculations in an efficient manner.
Relativistic corrections (RC) greatly improve the accuracy of evGW0 calculations for the CORE65 benchmark set of molecular core excitations
Relativistic corrections (RC) greatly improve the accuracy of costly quantum mechanical calculations (evGW0) for the CORE65 benchmark set of molecular core excitations.

Core level spectroscopy is an important experimental technique in physics, chemistry and materials science. Core level experiments are often accompanied by quantum mechanical calculations that aid the interpretation of the measured data. A promising recent development is to use the GW Green's function formalism as the quantum mechanical method of choice, which offers several distinct advantages over the conventional density-functional theory (DFT) choice.

CEST researchers have now derive a relativistic correction scheme that improves the accuracy of 1s core-level binding energies calculated from Green’s function theory in the GW approximation. The scheme is element specific and does not add computational overhead. It reduces the mean absolute error (MAE) of previously reported benchmark set of 65 core-state excitations [D. Golze et al., J. Phys. Chem. Lett. 11, 1840–1847 (2020)] from 0.55 eV to 0.30 eV and eliminates the species dependence of the MAE, which otherwise increases with the atomic number. The correction terms are available in the corresponding publication and can now be widely deployed in molecular and materials science.

More details can be found in the following publication:

Relativistic correction scheme for core-level binding energies from GW,  Levi Keller, Volker Blum,  Patrick Rinke, and  Dorothea Golze, J. Chem. Phys. 153, 114110 (2020)

  • Published:
  • Updated:
URL copied!

Read more news

Image Credit: Anne Kinnunen
Research & Art Published:

‘Painting Energies’ Podcast Explores Light and Energy at the Intersection of Art and Science

A new podcast hosted by physicist Janne Halme and artist Bartaku explores the connections between light and color, plant and microbe, art and science. The Painting Energies podcast builds upon their visionary artscience workings that have been evolving at Aalto University since 2017. Painting Energies is not to be missed for any scientist, artist or student looking to find new ways of combining art and science.
Festival poster
Research & Art Published:

Art for All festival returns in August

The cross-artistic festival will take place 26.-28.8.2022 in the Helsinki Botanical Garden. The event features pieces from performing arts to installations and audiovisual works.
A woman in white t-shirt and a man in red shirt standing and talking together
Research & Art, University Published:

New Academy Research Fellows and postdoctoral researchers

Funding granted by the Academy of Finland brings six new Academy Research Fellows, and 14 postdoctoral researchers to Aalto University – congratulations to all!
Ensimmäinen kuva Linnunradan keskellä olevasta mustasta aukosta. Kuva: EHT Collaboration
Research & Art Published:

Questions and answers about space giants

Why is it important to study black holes? Read more about the Event Horizon Telescope project in the questions and answers column.