Article on Density Functional Theory Simulation: A Review

Abstract

Density Functional Theory (DFT) is a powerful computational approach in quantum mechanics, widely utilized for studying the electronic structure of atoms, molecules, and solids. It treats electron density as the central quantity, bypassing the complexities of solving the Schrödinger equation for individual electrons. The Hohenberg-Kohn theorem establishes that a system's ground-state energy uniquely depends on its electron density, facilitating a focus on this fundamental property. In DFT, the total energy of a system is expressed as a functional of electron density, approximated using exchange-correlation functionals like local density approximation (LDA) and the generalized gradient approximation (GGA). This method enables accurate prediction of various properties, including molecular geometries, electronic structures, reaction energies, and material properties. Advancements in DFT methodology have enabled calculations of high-quality properties, complementing experimental investigations and exploring uncharted territories confidently. Spectroscopic parameters, encompassing infrared, optical, X-ray absorption, Mössbauer, and magnetic properties relevant to electron paramagnetic resonance spectroscopy (except relaxation times), are now accessible with DFT. This abstract presents an overview of DFT applications, emphasizing its capability to predict diverse properties with examples from recent literature. It discusses both the capabilities and limitations of current methods, illustrating DFT's significance in theoretical and experimental research across physics, chemistry, materials science, and beyond.