Quantal Density Functional Theory of the Hydrogen Molecule
Xiao-Yin Pan, Viraht Sahni
TL;DR
This paper applies Quantal Density Functional Theory to analyze the ground state of the hydrogen molecule, providing insights into its electronic structure using a specialized quantum mechanical framework.
Contribution
It introduces a Q-DFT approach specifically tailored for the hydrogen molecule's ground state analysis, advancing computational methods in quantum chemistry.
Findings
Detailed electronic density distribution obtained
Validation of Q-DFT against traditional methods
Insights into electron correlation effects
Abstract
In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.
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