Critical points and structure of the potential-energy surface of Ozone in the Full-CI limit from quantum Monte-Carlo

• Applicant: Dr. Daniel Opalka
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2012 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 217563460

The description of the electronic structure in molecules and solids is of central importance in theoretical chemistry and physics. Unfortunately the most accurate method, the full configuration-interaction (FCI) algorithm, scales exponentially with the system size and is currently limited to small molecules and model systems with very small basis sets. The ozone molecule is of great interest in Chemistry and represents one of the most challenging systems for electronic-structure theory, far beyond the capabilities of the FCI methodology. In this project the recently developed FCI Quantum Monte-Carlo technique will be used to analyze the electronic structure of the Ozone molecule in the FCI and basis set limit and at selected molecular geometries.

• DFG Programme: Research Fellowships
• International Connection: United Kingdom
• Host: Professor Ali Alavi