Modeling of One-Dimensional Diatomic Molecules through Density Functional Theory

We have developed a code to solve the Schrodinger equation of one-dimensional systems of electrons numerically in a plane wave basis. We have tested the accuracy of the code by performing convergence tests versus cell size and plane wave number, for the square-well and the Poschl-Teller well. We use this to calculate numerically accurate electron and kinetic energy densities and compare to simple density functional models for these quantities. We plan to use this code to investigate the results when two potential wells are pulled apart. Density functional theory (the use of only the density to calculate energies) is known to fail in three dimensions as electric bonds are broken and we expect this to be a problem in one dimension as well. Our one-dimensional code will allow for quick testing of new models and theories to see if they are viable avenues for better describing electronic bonding.