Dear Psi-k community,

The SCM team is proud to announce the new release of the Amsterdam Modeling Suite: http://www.scm.com/AMS2022

Parametrization of ReaxFF and DFTB is made easier through the new ParAMS (graphical) user interface to create, manage, and visualize training data and run parameter fitting and validation.

Quantum ESPRESSO 7.0 binaries for AMS2022 can be automatically installed, and run from the graphical interface, on Windows, Mac, and Linux.

Spinors, spin-orbit coupled DOS and Fermi surfaces can now be visualized for our AO-based periodic DFT code BAND.

The central AMSdriver. for exploring the PES through MD and optimization, has improved constraints and scan functionality, as well as new trajectory analysis options.

Researchers interested in chemical reactivity may enjoy: ACE-Reaction automatic reaction mapping, ChemTraYzer2 reaction rate analysis from reactive MD trajectories, and an interface to the kinetic Monte Carlo code Zacros.

New capabilities for OLED researchers include a new toolbox for deposition and averaging properties over layers, DFTB transfer integrals, GFN-FF, and improvements in our molecular DFT code ADF:
- efficient quasiparticle self-consistent GW (qsGW)
- faster Franck-Condon factors
- QM/FQFmu fluctuating dipoles and charges model

Battery researchers may want to try out the COSMO-RS-PDH model for electrolytes and the Apple&P polarizable force field for electrolytes and ionic liquids.

See the full release notes for more improvements: http://www.scm.com/AMS2022

We love to hear your feedback on this release and suggestions for future developments!

A big thanks to all our collaborators. For their contributions to AMS2022, we especially thank the groups of Woo Youn Kim (KAIST), Kai Leonhard (RWTH Aachen), Toon Verstraelen (Ghent University), Michail Stamatakis (UCL), Stefan Grimme (University of Bonn), and Lucas Visscher (VU Amsterdam).

Kind regards, on behalf of the SCM team,
Fedor

-- 
Dr. T. P. M. (Fedor) Goumans
Chief Customer Officer
Software for Chemistry & Materials BV
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands

https://www.scm.com
https://twitter.com/SCM_Amsterdam
https://www.linkedin.com/company/software-for-chemistry-&-materials