Relativistic corrections for core excitations
Our article Relativistic correction scheme for core-level binding energies from GW has been accepted for publication in The Journal of Chemical Physics. We derived a simple relativistic correction scheme for molecular 1s core-level binding energies as measured by XPS. This scheme can be applied for GW computed core-level binding energies, but also to binding energies computed with other methods, e.g., DFT-DeltaSCF.
Online workshop: GW goes large-scale (GW-XL)
Our CECAM workshop “GW goes large-scale” has been converted to an online event! The workshop will be held from June 8 – June 10, 2020. The workshop will focus on numerical developments for large-scale calculations and novel approaches to GW. Our workshop has been selected among the top four proposals for events in CECAM Nodes this year.
MORE INFORMATION: https://gw-xl.aalto.fi/
GW for core-level spectroscopy
Our Letter Accurate absolute and relative core-level binding energies from GW has been accepted for publication in the Journal of Physical Chemistry Letters (JPCL) . This Letter goes beyond numerical aspects discussed in our recent work and addresses fundamentals aspects of the theory and established GW as suitable for theoretical core-level spectroscopy.
Organic thin film growth
Our paper From flat to tilted: gradual interfaces in organic thin film growth has been published in Nanoscale. Combined experimental and theoretical study. For the computational part, the image charge augmented QM/MM scheme I developed and implemented in CP2K has been employed.
GW review article
Our mega GW review article “The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy” appeared in Frontiers in Chemistry. 66 pages of GW awesomeness covering theory, numerical aspects and applications.
Our project XPEC, which I am leading together with Dr. Miguel Caro, has been granted 12.5 millon CPU hours on the new CSC supercomputer Puhti. XPEC will combine machine learning with quantum chemistry methods (DFT and GW) to predict core-level spectra.