AMS Newsletter: October 2022
  • Fall AMS2022 webinar series
    • October 26 – Arno Förster:  Scalable self-consistent GW+BSE methods
    • October 28 – Mauro Stener: Fast and accurate CD & excitation spectra
    • November 22 – Harry Ramanantoanina: Ligand Field DFT (LFDFT)
  • New 2-3 minute video tip of the week (see playlist on our YouTube channel!)
    • MD thermostats
    • Generating periodic polymer models
    • Viscosity with Green-Kubo
    • Tune geometries for molecules on surfaces
    • MO level interaction diagrams
    • Comparing calculated and experimental spectra 
    • Radial distribution functions
  • Welcome to new team members Wei-Lin Chen, Paul Spiering, and Arno Förster!
  • Past events: ICTAC, WATOC, and ACS, upcoming: AiChE and MRS
  • ReaxFF Parametrization challenge won by Loïc Dumortier
  • Research Highlights
    • Spin-orbit coupling in charge transfer states
    • Performance of GFN1-xTB for MOFs
    • Expoxy hygrothermal degradation with ReaxFF
    • Novel graphene – glassy carbon materials
    • High-performance electrolytes for Mg-batteries
    • Scalable & accurate correlation energies RPA+SOSEX
    • Fast PolTDDFT with fit sets for most elements

See more on SCM webpage.