Dr. Laimutis Bytautas, assistant professor of chemistry at Galveston College, had his research in quantum chemistry published in the October 2018 issue of Computational and Theoretical Chemistry.
Dr. Bytautas and Dr. Jorge Dukelsky of the Instituto de Estructura de la Materia co-authored the publication titled “Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces.”
The investigation combines the concept of the seniority number Ω (defined as the total number of singly occupied orbitals in a determinant) with the energy renormalization group (ERG) approach to obtain the lowest-energy electronic states on molecular potential energy surfaces.
“In this paper we introduce a new computational method in quantum chemistry, called Ω–ERG, for accurately computing energies of quantum states of molecular systems that undergo chemical reactions,” said Dr. Bytautas. “The understanding of how these energies vary with changing geometries of molecular systems in terms of potential energy surfaces allows us to predict how fast a given chemical reaction proceeds as well as how much heat energy is released or absorbed in the process of the chemical reaction. Furthermore, the knowledge of energy differences between quantum states for a given geometry of molecular system provides important information regarding spectroscopic transitions from the ground state to excited states when packets of electromagnetic energy called photons are absorbed or emitted.”
Dr. Bytautas said, “Our goal is to develop novel accurate and low-computational-cost quantum chemical methods for studying challenging molecular systems.”
To view the journal article, click here.