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Trial lecture
April 4th, 10:15 AM, Auditorium 1.022, Teknologibygget
Trial lecture title:
“The roles of theory and simulation in chemical discovery and design”
The trial lecture was live streamed for everyone else.
Summary
This thesis presents VAMPyR, an advancement in quantum chemistry that significantly mitigates the challenges inherent in high-precision computational methods. By providing a Python interface to the multiwavelet-based functionalities of MRCPP, VAMPyR enables a more intuitive, accessible, and efficient approach to quantum chemical calculations, reducing the complexity traditionally encountered with basis sets and lower-level programming languages. The development and capabilities of VAMPyR are underscored, illustrating its application in simplifying the prototyping and implementation of new methods in quantum chemistry. The software's usability is evidenced through successful deployment in educational settings and research projects, thus confirming its potential to enhance productivity and foster innovation in the field.
Photo: Sahil Gahlawat / UiT.
Evaluation committee, Supervisors and Leader of defense
Evaluation committee
- Professor Robert Harrison, Stony Brook University, USA (1. Opponent)
- Associate Professor Sarai Dery Folkestad, NTNU (2. Opponent)
- Researcher Bin Gao, Department of Chemistry, UiT (intern member and leader of the committee)
Supervisors
- Professor Luca Frediani, Department of Chemistry, UiT (main supervisor)
- Researcher Stig Rune Jensen, Department of Chemistry, UiT
- Professor Tor Flå, Department of Mathematics and Statistics, UiT
Leader of defense
- Professor Peik Haugen, Department of Chemistry, UiT