Messages from the Psi-k trustees and other topics of relevance to the Psi-k community, e.g. community-led software codes or databases…
The Psi-k forum mailing lists are now closed permanently. Please read this announcement about the new Psi-k mailing list.
Webinar on the new QuantumATK P-2019.03 Release, ... (No replies)
Back to General announcements...
Webinar: New QuantumATK P-2019.03 Release: Highlights of New Features and Functionalities
Join us for a webinar on highlighting the new features and functionalities of the soon to be released QuantumATK P-2019.03 software package for atomic-scale modeling! The QuantumATK P-2019.03 will be released in the middle of March, 2019.
Date: 20th of March, 2019
Time 1: 9 am CET (Europe) / 1.30 pm IST (India), 4 pm CST (China), 5 pm KST (South Korea) / 5 pm JST (Japan)
Time 2: 6 pm CET (Europe) / 1 pm EDT (US East Coast) / 10 am PDT (US West Coast)
Register here.
During this webinar, discover the following new features and functionalities of QuantumATK P-2019.03:
• MetaGGA SCAN functional
• Time-stamped force-bias Monte Carlo method
• Significant performance improvements for DFT and NEGF simulations, in particular for ion dynamics (NEB, MD, geometry optimizations, dynamical matrix)
• MPI parallelization of most force-field methods
• New and more customizable Script Generator for setting up simulations
• Enhanced 2D plot framework for advanced editing of plots, measuring in graphs, creating combined plots, and reusing plots setups with new data
• New analysis objects for magnetic anisotropy energy, partial electron density, surface band structure, eigenvalues
• Projector-Augmented Wave (PAW) method (beta version) for DFT-PlaneWave
• Runtime environment updated to Python 3
• And more new exciting features!
Register here.