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:

Read more news

A group of people walking along the linden alley in summer
Research & Art, University Published:

Strong overall result: 27.5 million euros from the Research Council of Finland

A total of 52 Aalto researchers received Academy Research Fellowship and Academy Project funding. The total funding awarded to Aalto University amounts to 27.5 million euros
Appointments, Cooperation Published:

Introducing three new professors at the School of Electrical Engineering

Assistant Professors Gopika Premsankar and Johannes Arend and Associate Professor (tenured) Marko Kosunen were appointed to the career path of professors during January-June 2024.
insole at pdp gala
Press releases, Research & Art, Studies Published:

Compostable wood foam replaces plastic in shoe insoles

Aalto University students develop prototype of durable wood-based insole – Finnish shoe company starts testing material on users this autumn
Dark-haired woman in dark dress standing outdoors with Otaniemi campus on a summer day
Research & Art Published:

Satu Lähteenoja: ‘Futures thinking and co-design are needed for advancing sustainability transformations'

In the I claim series Satu Lähteenoja shows that the transition arena method increases the understanding of systemic change among civil servants and decision-makers and helps them to think further into the future.