Interconnections between atomic-electron density and electron-momentum density: leading and tail corrections

Abstract

The Burkhardt-Konya-Coulson-March (BKCM) procedure developed by Gadre and Pathak for direct and reverse transformations between atomic-electron density and electron-momentum density has been modified. The modification is based on a work by Allan and March suggesting the use of a square of the Fourier transform of √ρ(r) for obtaining electron-momentum density at small as well as large p values. The new procedure [grafted-BKCM (G-BKCM)] involves an amalgamation of these procedures: the Allan-March procedure being grafted onto the BKCM method for low and high p values. The G-BKCM method has been tested out in direct as well as reverse directions and is seen to lead to extremely good estimates of atomic properties in the conjugate space.