GALVESTON, Texas – 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 on https://www.sciencedirect.com/science/
article/pii/S2210271X18304651
– Dr. Laimutis Bytautas, Assistant Professor of
Chemistry at Galveston College.
