The Density Functional Theory and Beyond: Example and Applications
Mohamed Barhoumi
Abstract
Density Functional Theory is one of the most widely used methods in quantum calculations of the electronic structure of matter in both condensed matter physics and quantum chemistry. Despite the importance of the density functional theory to find the correlation-exchange energy, but this quantity remains inaccurate. So we have to go beyond DFT to correct this quantity. In this framework, the random phase approximation has gained importance far beyond its initial field of application, condensed matter physics, materials science, and quantum chemistry. RPA is an approach to accurately calculate the electron correlation energy.
Topics & Concepts
Density functional theoryRandom phase approximationPhysicsStatistical physicsQuantumOrbital-free density functional theoryQuantum chemistryQuantum mechanicsTheoretical physicsHybrid functionalMoleculeSupramolecular chemistryAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceAdvanced Thermoelectric Materials and Devices