Role of Quantum Chemistry in Computational Science

Abstract

Since its inception in the early 1900s, quantum chemistry has been a field of study that uses computational mechanics
to better understand how atoms and molecules behave. It has aided scientists in comprehending important chemical
processes like molecular structure, chemical bonding, and chemical reactions. The Schrodinger equation, which lies
at the heart of quantum chemistry, allows scientists to forecast the behaviour of particles and the characteristics of
molecular systems.

Chemical systems may now be studied more precisely than ever before because to the development of computational
approaches like density functional theory (DFT) and other calculation methods. These techniques aid in the design of
novel materials and catalysts for use in science and industry, as well as the prediction of molecular characteristics.
Furthermore, the simulation of intricate chemical systems and the accuracy of predictions have been increased by the
integration of quantum chemistry with computer technologies and new developments in quantum computing.

Algorithms and computer technology will make quantum chemical computations more measurable and effective, even
though they can still be continuously improved in principle. All things considered, quantum chemistry serves as a link
between physics, chemistry, and computer science and is crucial to cutting-edge contemporary research and
technological advancements. The purposes and uses of quantum chemistry, as well as the significance of
computational science in pharmacy and drug development, are the main topics of this paper.