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Chemistry & Biochemistry Seminar: Dr. Carlos Jimenez-Hoyos, Wesleyan University

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Friday, January 10, 2020 4pm

35 East 12th Street, Holland, MI 49423-3605

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"Quantum Chemistry with Localized Molecular Orbitals"


The electronic structure of a molecule is commonly discussed in terms of canonical molecular orbitals such as HOMO and LUMO. An equivalent description can be formulated in terms of localized molecular orbitals (LMOs), both occupied and empty. This talk will discuss some common methods to find LMOs as well as some of their properties. As shown by the work of several research groups in the last two decades, LMOs provide a framework to efficiently
truncate wavefunction expansions yielding methods with a computational cost that scales linearly with the size of the molecule. We will conclude this talk with our recent work on tuning algorithms to find strictly localized molecular orbitals (sLMOs).


Dr. Jimenez-Hoyos completed a BS in Chemistry in 2008 at the Monterrey Institute of Technology in Monterrey, Mexico. He then moved to pursue a PhD in Chemistry at Rice University with Gustavo Scuseria as an advisor. After postdoctoral positions with Prof. Scuseria at Rice and Prof. Chan at Princeton and Caltech, he joined the Department of Chemistry at Wesleyan University in 2017. His research groups focuses on the development of new methods in electronic structure theory with low computational cost. 

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