Workshop: GW goes large-scale (GW-XL)

We received funding from CECAM and Psi-k for our workshop “GW goes large-scale”, which will be held in Helsinki June 8 – June 10, 2020. Our workshop is concentrated 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.


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.

XPEC project

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.

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