Density functional theory and multicomponent wave functions

Abstract

Some consequences of using multicomponent wave functions are analyzed. In particular, paradoxical properties of a density functional derived from Dirac and Lévy‐Leblond equations are discussed. The application of a recently formulated N‐electron “relativistic Schrödinger theory,” based on a 4N‐component wave function, to the construction of a Lorentz and gauge covariant density functional theory is suggested. © 2012 Wiley Periodicals, Inc.

Study on the Influence of Plane Strain on Optical Properties of InP Materials through First-Principles Calculations

“…This study employs first-principles calculations using the open-source Quantum ESPRESSO software [6,7], predicated on the Density Functional Theory (DFT) [8], plane wave basis set, and pseudopotentials. The computational model for InP is a sphalerite structure encompassing four In atoms and four P atoms, as depicted in Fig.…”