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Momentum-space properties from coordinate-space electron density.

Manoj K Harbola1, Rajendra R Zope, Anjali Kshirsagar

  • 1Department of Physics, Indian Institute of Technology, Kanpur 208 016, India.

The Journal of Chemical Physics
|June 11, 2005
PubMed
Summary
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Researchers developed a method to link electron density to momentum properties without needing the complex many-electron wave function. This approach enables accurate calculations of momentum-space properties directly from electron density.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Atomic Physics

Background:

  • Electron density and electron momentum density are key quantum mechanical properties.
  • Direct experimental determination of their connection requires the complex many-electron wave function.

Purpose of the Study:

  • To develop a general theoretical scheme connecting coordinate-space electron density to momentum-space properties.
  • To enable calculation of momentum properties directly from electron density, bypassing the many-electron wave function.

Main Methods:

  • Utilized a variant of the constrained-search formulation from density-functional theory.
  • Developed a general scheme applicable to arbitrary external potentials.
  • Applied the scheme to calculate Compton profiles and expectation values.

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Main Results:

  • Demonstrated a viable method to derive momentum-space properties from coordinate-space electron density.
  • Successfully illustrated the scheme for ground-state He, Be, Ne, and an excited state of He.
  • Obtained accurate Compton profiles and values.

Conclusions:

  • The developed scheme provides a practical route to accessing momentum-space information from readily available electron densities.
  • This method simplifies the study of electron momentum properties in atoms and potentially other systems.