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Related Experiment Videos

An atomic kinetic energy functional with full Weizsacker correction.

P K Acharya1, L J Bartolotti, S B Sears

  • 1Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514.

Proceedings of the National Academy of Sciences of the United States of America
|December 1, 1980
PubMed
Summary

A new functional accurately represents electronic kinetic energy using electron density. This method improves upon Thomas-Fermi theory, offering better insights into atomic and ionic kinetic energy calculations.

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Area of Science:

  • Quantum Chemistry
  • Atomic Physics
  • Computational Chemistry

Background:

  • Accurate calculation of electronic kinetic energy is crucial for understanding atomic and ionic properties.
  • Existing methods like Thomas-Fermi theory provide approximations but lack precision for certain electronic shells.

Purpose of the Study:

  • To propose a novel functional for calculating the ground-state electronic kinetic energy of atoms and ions.
  • To evaluate the functional's accuracy against established computational data.

Main Methods:

  • The study introduces a functional incorporating the Weizsacker quantity (T(w)) and a corrected Thomas-Fermi quantity (T(0)).
  • The functional's parameters were determined using Hartree-Fock data from a large dataset of atoms and ions.

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Main Results:

  • The proposed functional accurately captures key properties of the kinetic energy derivative with respect to electron density.
  • The Weizsacker term (T(w)) was found to represent K-shell kinetic energy effectively.
  • An alternative correction to the Thomas-Fermi term yielded improved results.

Conclusions:

  • The developed functional offers a more accurate representation of electronic kinetic energy compared to traditional methods.
  • This work provides a refined approach for theoretical calculations in atomic and ionic systems.