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A Correction Method for the Pair Density to Get Close to the Ground State One by Higuchi, Masahiko; Higuchi, Katsuhiko is a scholarly article available to read on EtoBox.

What is A Correction Method for the Pair Density to Get Close to the Ground State One about?

We present a correction method for the pair density (PD) to get close to the ground state one. The PD is corrected to be a variationally-best PD within the search region that is extended by adding the uniformly-scaled PDs to its elements. The corrected PD is kept N-representable and satisfies the virial relation rigorously. The validity of the present method is confirmed by numerical calculations of neon atom. It is shown that the root-mean-square error of the electron-electron interaction and external potential energies, which is a good benchmark for the error of the PD, is reduced by 69.7% without additional heavy calculations.

Author

Higuchi, Masahiko; Higuchi, Katsuhiko

Published

2011

Language

EN