Webinar: New QuantumATK Q-2019.12 Release: Highlights of New Features and Functionalities

Date: 18th of December, 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:
12 pm EST (US East Coast) / 9 am PST (US West Coast)/ 6 pm CET (Europe)

 

Duration: 45 minutes (plus 15 min Q&A session)

 

Please check on the drop-down menu to choose the most convenient time for you.

Learn More About the QuantumATK Q-2019.12 Release (on Dec 9, 2019)

Density Functional Theory (DFT) and Analysis Objects Updates

  • Updated plane-wave calculator with PAW+HSE and significantly improved performance
  • Extremely efficient HSE band structure calculations using a k·p expansion method
  • Wide range of new optical and electrooptical analysis tools, including Raman spectrum, intraband contribution, polar LO/TO splitting, second order susceptibility, and infrared spectroscopy
  • Gilbert damping simulations describing spin dynamics of magnetic systems

Dynamics Updates

  • Added possibility to record “measurements” at high frequency during molecular dynamics (MD), and other improvements to plotting MD trajectories
  • Greatly improved parallel scaling of force-field potentials to speed up large-scale MD simulations
  • Advanced tools for building and equilibrating polymer melts, calculating thermo-mechanical and other properties for polymer engineering

NanoLab GUI Updates

  • Upgraded move tool in the Builder
  • Enhanced 2D plotting framework
  • Improved Job Manager layout and possibility to submit multiple jobs using specific job settings
  • New Report generator tool for easily extracting, analyzing, and plotting data obtained from a large number of simulations

Presenters

Anders Blom, PhD

Senior Business Development Manager

Synopsys QuantumATK Product Group

Vaida Arcisauskaite, PhD

Senior Scientific Communication Specialist 

Synopsys QuantumATK Product Group

Umberto Martinez, PhD

Business Development Manager

Synopsys QuantumATK Product Group

QuantumATK Reference Paper is Now Published!

Check out our recently published reference paper “QuantumATK: an integrated platform of electronic and atomic-scale modelling tools”  [1]  which gives  a general overview of the entire QuantumATK platform.

[1] S. Smidstrup, T. Markussen, P. Vancraeyveld, J. Wellendorf, J. Schneider, T. Gunst, B. Vershichel, D. Stradi, P. A. Khomyakov, U. G. Vej-Hansen, M.-E. Lee, S. T. Chill, F. Rasmussen, G. Penazzi, F. Corsetti, A. Ojanpera, K. Jensen, M. L. N. Palsgaard, U. Martinez, A. Blom, M. Brandbyge, and K. Stokbro, “QuantumATK: An integrated platform of electronic and atomic-scale modelling tools”, J. Phys.: Condens. Matter 32, 015901 (2020). arXiv: 1905.02794v2.