Quantum mechanical methods in computational chemistry

Odette Agnes Regina

Faculty of Engineering Kampala International University Uganda

ABSTRACT

Quantum mechanical methods constitute the cornerstone of computational chemistry, providing unprecedented insights into molecular behaviour and properties at the atomic scale. These methods elucidate fundamental electronic structures, energies, and properties that are critical for understanding diverse chemical systems by solving the Schrödinger equation. Among these methods, Density Functional Theory (DFT) stands out for its versatility in investigating the electronic properties of atoms, molecules, and solids, rooted in the seminal Hohenberg-Kohn theorems and Kohn-Sham equations. This review explores the expansive landscape of quantum mechanical methods in computational chemistry, highlighting their pivotal role in advancing scientific understanding and technological innovation. Many areas, including material science, catalysis, and drug development, utilise these techniques to enhance molecular structures, forecast reactions, simulate spectroscopic properties, and clarify solvation effects. Quantum chemistry can now predict even more with the help of advanced techniques like post-Hartree-Fock methods and time-dependent DFT. These techniques give us more information about how molecules move and how electrons are excited. Molecular dynamics (MD) simulations add to quantum mechanical approaches by showing how molecules move and interact with each other over time. They achieve this by linking what scientists believe should occur theoretically with actual occurrences. Adding computer programs such as Structure-Based Drug Design (SBDD) and materials modelling shows how quantum chemistry can change things, speeding up the discovery process and improving the accuracy of molecular behaviour. Spectroscopy simulations and solvation studies help us predict how to interpret experimental data and figure out how the environment affects molecules’ behaviour, and its applications thus making computational chemistry even more useful. The continual evolution of quantum chemistry software and high-performance computing frameworks democratises access to advanced computational tools, fostering collaboration and innovation in tackling complex scientific challenges. As quantum capabilities advance, the future promises even greater applications across chemistry and interdisciplinary fields, driving continual progress in materials design, drug development, and environmental sustainability.

Keywords: quantum, mechanical methods, computational chemistry.

CITE AS: Odette Agnes Regina (2024). Quantum mechanical methods in computational chemistry. IDOSR JOURNAL OF COMPUTER AND APPLIED SCIENCES 9(1):6-10. https://doi.org/10.59298/JCAS/2024/91.6109000