You are here

  • 07/10/17

    Minnesota hosts ab Initio Modeling with CRYSTAL week-long 'school'

Researchers from the University of Minnesota and the University of Torino, Italy, presented the Minnesota Workshop, ab Initio Modeling in Solid State Chemistry with CRYSTAL, July 9-14, 2017, which was attended by about 50 people. 

This event, part of the Modeling Solid State Chemistry (MSSC) School series, was organized by the Minnesota Chemical Theory Center, the Theoretical Chemistry Group of the University of Torina, the Inorganometallic Catalyst Design Center, and the Minnesota Supercomputing Institute

Presenters and organizers of the ab initio modeling with CRYSTAL school
Presenters and organizers of the ab initio modeling with CRYSTAL school were, front row, from left, Laura Gagliardi from the University of Minnesota (UMN), Silvia Casassa from the Università di Torino, Italy, and Ben Lynch from the University of Minnesota's Minnesota Supercomputing Institute; second row, Klaus Doll from the University of Stuttgart, Germany, Jody Kaplan, associate administrator of the UMN-based Inorganometallic Catalyst Design Center, and Lorenzo Maschio from Università di Torino; four and fifth rows, from left, Christopher Cramer from the UMN, Bartolomeo Civalleri from Università di Torino, Guiseppe Mallia from the Imperial College London, and Alessandro Erba from the Università di Torino.

Presenters included Bartolomeo Civalleri, Silvia Casassa, Alessandro Erba, Anna Ferrari and Lorenzo Maschio from the Università di Torino in Italy, Christopher Cramer and Laura Gagliardi from the University of Minnesota, Ravindra Pandey from Michigan Tech, Klaus Doll from the University of Stuttgart in Germany, and Giuseppe Mallia from the Imperial College London in the United Kingdom. Tutors included Benjamin Lynch, Davide Presti, and Kamal Sharkas from the University of Minnesota.

Ab initio modeling is an increasing interest in solid state chemistry, physics, and materials science. Software for the quantum-mechanical study of a large variety of solid properties (structural, electronic, spectroscopic, thermodynamic, optical, elastic, piezoelectric, etc.) is now available to a growing community of specialists (theoretical and computational chemists and physicists as well as non-specialists (materials scientists, crystallographers, geologists, solid state physicists and chemists, etc.)

The Minneapolis edition of the MSSC2017 School provided the background necessary to understand the main theoretical methodologies and approximations underpinning modern ab initio solid state computational tools and it will also provide practical guidelines for the actual use of standard and advanced features of CRYSTAL—a computational tool for solid state chemistry and physics. The newest version of the program (CRYSTAL17, to be released in 2017) with all of its new features and capabilities will be presented at the school. 

Researchers from the University of Minnesota and the University of Torino, Italy, presented the Minnesota Workshop, ab Initio Modeling in Solid State Chemistry with CRYSTAL, July 9-14, 2017, which was attended by about 50 people.
Researchers from the University of Minnesota and the University of Torino, Italy, presented the Minnesota Workshop, ab Initio Modeling in Solid State Chemistry with CRYSTAL, July 9-14, 2017, which was attended by about 50 people.