DescriptionProject Description: Density-Functional Theory (DFT) is the most successful method for the computation of quantum mechanical properties in molecules and solids. The aim of our project is to advance the DFT field by extending and improving the existing methods for modeling non-covalent interactions. Computational tasks for this project include DFT calculations on small molecules as well as periodic solids, and the use of home-made programs that implement our methodologies.
OrganizationNational Research Council of Canada
DepartmentNational Institute for Nanotechnology
Sponsor Campus GridOSG Connect
Principal Investigator
Alberto Otero de la Roza
Field Of ScienceChemistry