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A thermal orbital-free density functional approach.

Á Nagy1

  • 1Department of Theoretical Physics, University of Debrecen, H-4002 Debrecen, Hungary.

The Journal of Chemical Physics
|July 6, 2019
PubMed
Summary
This summary is machine-generated.

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A new generating function, sigma, is introduced for quantum systems. This function simplifies calculations of electron density and kinetic energy, applicable at various temperatures and for different system symmetries.

Area of Science:

  • Quantum Chemistry and Condensed Matter Physics
  • Computational Materials Science

Background:

  • Current methods for calculating electronic properties often rely on electron density.
  • Limitations exist in extending these methods to complex systems and varying temperatures.

Purpose of the Study:

  • To introduce a novel generating function, sigma, for analyzing spherically symmetric quantum systems.
  • To establish a theoretical framework for calculating non-interacting kinetic energy using sigma.
  • To extend the applicability of the theory to both zero and non-zero temperatures.

Main Methods:

  • Definition of a generating function sigma with additional variables compared to electron density.
  • Derivation of a differential equation satisfied by sigma, involving its derivatives and the Kohn-Sham potential.

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  • Formulation of a Schrödinger-like equation for the square root of sigma, including an effective potential.

    • Main Results:

    • The generating function sigma satisfies a differential equation involving only its derivatives and the Kohn-Sham potential.
    • A Schrödinger-like equation is derived for the square root of sigma, with an effective potential derived from sigma's derivatives.
    • The non-interacting kinetic energy is shown to be calculable from the generating function sigma.
    • The theory is demonstrated to be valid for both zero and non-zero temperatures.
    • The muffin-tin approximation is suggested for nonspherically symmetric systems.

    Conclusions:

    • The developed generating function sigma provides a new and versatile tool for electronic structure calculations.
    • The framework simplifies the computation of kinetic energy and is applicable across a range of physical conditions.
    • The theory offers potential for efficient calculations in both simple and complex material systems.