化学科学杂志

Density Functional Theory: A Versatile Tool in Quantum Chemistry

Abstract

Sayed Moosavi

Quantum chemistry is a branch of science that seeks to understand the behavior of atoms and molecules at the most fundamental level, using the principles of quantum mechanics. It plays a crucial role in a wide range of fields, from drug design and materials science to environmental research and theoretical physics. Density Functional Theory (DFT) has emerged as a versatile and powerful tool within quantum chemistry, enabling researchers to make accurate predictions and gain valuable insights into the electronic structure and properties of molecules and materials. Density functional theory, while a contemporary cornerstone of quantum chemistry, has its roots in the early 20^th century. The foundational concept behind DFT can be traced back to the famous Thomas-Fermi model, developed by Llewellyn Thomas and Enrico Fermi in the 1920s. This model aimed to describe the electron density in a system by considering the electron-electron interactions and electron-nuclear interactions. However, the Thomas-Fermi model was quite rudimentary and lacked the accuracy necessary for practical applications.