Argonne National Laboratory

Upcoming Events

Chemistry and Materials Modeling with the ADF Suite

Fedor Goumans, Scientific Computing & Modelling (SCM) NV corporation
March 12, 2014 11:00AM to 12:00PM
Building 240, Room 4301
An overview of the features and capabilities of SCM's programs tailored for understanding and predicting structure and reactivity in chemistry and material science. Key features and benefits of SCM’s density functional theory programs for molecular (ADF) and periodic (BAND) systems are reviewed. Strong points such as spectroscopy and relativistic effects will be highlighted.

Approximate quantum-based methods for simulating large scale complex systems will also be discussed:

  • The density-functional based tight binding (DFTB)
  • Reactive MD with ReaxFF

Scalability and efficiency of our codes will be discussed as well as possibilities and envisioned strategies for virtual high throughput screening. There is plenty of time after the seminar to discuss matters further and/or to demonstrate setting up, running and visualizing calculations.