Momentum-space properties from coordinate-space electron density.
Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation of density-functional theory, we develop a general scheme (valid for arbitrary external potentials) yielding decent momentum-space properties, starting exclusively from the coordinate-space electron density. A numerical illustration of the scheme is provided for the closed-shell atomic systems He, Be, and Ne in their ground state and for 1s(1) 2s(1) singlet electronic excited state for helium by calculating the Compton profiles and the <p(n)> expectation values derived from given coordinate-space electron densities.
Harbola
Manoj K
MK
Department of Physics, Indian Institute of Technology, Kanpur 208 016, India.
Zope
Rajendra R
RR
Kshirsagar
Anjali
A
Pathak
Rajeev K
RK