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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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A density-functional approximation for relativistic kinetic energy.

¹Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4J3, Canada. axel.becke@dal.ca

The Journal of Chemical Physics

|January 12, 2010

Summary

This summary is machine-generated.

A new density-functional approximation accurately models relativistic kinetic energy in many-electron systems. This method, incorporating mass-velocity effects, offers a simpler alternative to complex relativistic quantum mechanics calculations.

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Area of Science:

Quantum Chemistry
Computational Physics
Theoretical Chemistry

Background:

Relativistic effects are crucial for accurate electronic structure calculations in heavy atoms.
Existing methods for relativistic quantum mechanics can be computationally intensive.

Purpose of the Study:

To introduce a novel density-functional approximation for the relativistic kinetic energy of many-electron systems.
To develop a computationally tractable method for relativistic electronic structure calculations.

Main Methods:

A density-functional approximation was formulated using total particle density and nonrelativistic kinetic energy density.
A scalar variational orbital equation, incorporating relativistic mass-velocity effects, was derived.
Relativistic orbitals for the uranium atom were computed.

Main Results:

The derived orbital equation resembles the nonrelativistic Schrödinger equation but includes relativistic effects.
Computed energies and mean radii of uranium orbitals were compared with established relativistic methods (Dirac, ZORA).

Conclusions:

The proposed density-functional approximation provides a viable approach for relativistic electronic structure calculations.
The method offers a balance between accuracy and computational efficiency for heavy elements.