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Density Functional Partition Theory with Fractional Occupations.

Peter Elliott1, Morrel H Cohen1, Adam Wasserman1

  • 1Department of Physics and Astronomy, University of California, Irvine, California 92697, Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, New Jersey 08854, Department of Chemistry, Princeton University, Washington Road, Princeton, New Jersey 08544, Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, and Department of Chemistry, University of California, Irvine, California 92697.

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PubMed
Summary

Density functional partition theory (DFPT) enables exact molecular density and energy calculations by combining partition theory with Kohn-Sham density functional theory, even with noninteger fragment occupations.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Theoretical chemistry

Background:

  • Partition theory (PT) offers a method for calculating molecular/solid densities using fragment calculations.
  • Kohn-Sham density functional theory (DFT) uses an effective potential for accurate density calculations.
  • Combining PT and DFT can yield exact molecular properties.

Purpose of the Study:

  • To introduce and formalize density functional partition theory (DFPT).
  • To demonstrate DFPT's capability for exact molecular density and energy calculations.
  • To illustrate DFPT with noninteger fragment occupations.

Main Methods:

  • Developing a global effective potential within PT to match the full system density.
  • Integrating PT with Kohn-Sham DFT for fragment-based calculations.
  • Applying the formalism to systems with noninteger fragment occupations.

Main Results:

  • DFPT provides a formally exact method for calculating molecular densities and energies.
  • The approach utilizes Kohn-Sham calculations on molecular fragments.
  • The methodology is shown to be applicable to general cases, including noninteger fragment occupations.

Conclusions:

  • DFPT successfully merges partition theory and DFT for accurate quantum chemical calculations.
  • This method offers a pathway to achieve exact molecular densities and energies.
  • The formalism is robust and extends to complex scenarios like noninteger fragment occupations.