Research Projects

Density functional theory (DFT) has been a popular tool for studying the structure and dynamics of many-electron systems for decades. However, the construction of accurate exchange-correlation (XC) functionals remains a major concern. The two/many-electron Harmonium atom offers a promising model for studying these systems, as they are simple, exact/quasi-exact solvable systems with a harmonic potential replacing nuclear attraction. Quadratic potential is crucial for studying experimentally relevant materials in high-pressure environments. Quantum dots, which undergo Wigner crystallization at the strong-correlation limit, can also be theoretically modeled through parabolic potential. Harmonic fields can also serve as models for confined atoms/molecules exerting the effect of solvent environments. The current proposal aims to develop suitable theoretical methods for studying the structure and properties of atoms/molecules/solids in high-pressure environments. This is a highly emerging and demanding area of research. The project will consist of developing a theoretical framework for many-electron Hookium, using a work-function exchange with proper correlation functionals and employing the GPS scheme for numerical solution. The scheme will also be extended to solids using plane-wave rather than localized Gaussian basis. In addition to energy analysis, the project will engage in information analysis, Hellmann-Feynman theorem, virial theorem, and response properties. The project will establish general-purpose computer programs for studying atoms/molecules/solids in high-pressure regions within DFT.