Computational Chemistry Modelling and Simulations of Finite Systems Workshop

The High Performance Computing Centre – University of Évora invites all students and researchers to participate. Sponsored by the EuroCC project (among others), it’ll take place online between September 12th and 13th. Previous registration is required. Secure your spot!

When molecular and/or finite system calculations are performed, it is commonly employed the use of a localized basis-sets composed of a finite number of atomic orbitals, centered at each atomic nucleus within the system. These atomic orbitals are well described when approximated as linear combinations of Gaussian-type orbitals (GTO). 

Since it is numerically more feasible to calculate the long-range overlap between atoms and other integrals with Gaussian-basis functions, several quantum chemistry codes have implemented GTOs, which lead to high computational efficiencies when calculating  structural, electronic, optical and vibrational properties, especially for very large systems. 

The workshop aims to provide the opportunity for students and researchers to share their studies and experiences in several Quantum Chemistry topics where GTO basis sets are commonly employed.

It is scheduled to start at 2 p.m. on September 12 and end at 6:30 p.m. on September 13. It will be online and registration (free of charge) is already open!

Scientific topics

The meeting program covers several fundamental topics in the field employing different theoretical methodologies which are best fitted for the properties to be probed and are implemented in software packages:

  • Adsorption phenomena
  • Supramolecular chemistry
  • Reaction mechanisms
  • Linear and non-linear optical and optoelectronic properties
  • Time dependent processes
  • Biological/Biochemical systems
  • New methodologies
Invited speakers
  • Célia Guerra, Vrije Universiteit Amsterdam, The Netherlands
  • Christoph Riplinger, Fast & Accurate Computational Chemistry Tools (FAccTS ) GmbH, Germany
  • Emilio Núñez, University of Santiago de Compostela, Spain
  • Mar Ríos-Gutiérrez, University of Valencia, Spain
  • Nuno Bandeira, Biosystems & Integrative Sciences Institute, University of Lisbon, Portugal
  • Rachel Crespo-Otero, University College of London, UK
  • Robert Zalesny, Wrocław University of Science and Technology, Poland
  • Stefan Grimme, Mulliken Center for Theoretical Chemistry, Universität Bonn, Germany

This workshop is being organized by the High Performance Computing Centre – University of Évora. It’ll be sponsored by the EuroCC project, Foundation for Science & Technology and High Performance Computing Chair (based at University of Évora).

More information is available at the following link: