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TAO-DFT fictitious temperature made simple.

Bo-Jyun Chen1, Jeng-Da Chai1,2,3

  • 1Department of Physics, National Taiwan University Taipei 10617 Taiwan jdchai@phys.ntu.edu.tw.

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Thermally-assisted-occupation density functional theory (TAO-DFT) accurately predicts electronic properties. This study introduces an optimal fictitious temperature for TAO-DFT, improving calculations for systems with strong static correlation.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Thermally-assisted-occupation density functional theory (TAO-DFT) is effective for large electronic systems with strong static correlation.
  • Static correlation strength in TAO-DFT relates to the fictitious temperature of the noninteracting reference system.

Purpose of the Study:

  • To propose a model for defining an optimal system-independent fictitious temperature in TAO-DFT.
  • To determine this optimal temperature for global hybrid functionals based on exact exchange fraction.
  • To investigate the ground-state properties of systems with strong static correlation using TAO-DFT.

Main Methods:

  • Development of a model for optimal system-independent fictitious temperature in TAO-DFT.
  • Application of TAO-DFT with global hybrid functionals and optimized temperatures.
  • Exploration of electronic systems like linear acenes and cyclic carbon chains.

Main Results:

  • A method to define an optimal system-independent fictitious temperature for TAO-DFT functionals was proposed.
  • The optimal fictitious temperature for global hybrid functionals was determined as a function of exact exchange.
  • TAO-DFT with optimal parameters accurately predicted radical character and bond length alternation in cyclic carbon chains.

Conclusions:

  • TAO-DFT with optimized system-independent fictitious temperature and exact exchange significantly reduces self-interaction error.
  • This approach accurately models challenging electronic systems, outperforming traditional methods.
  • The study highlights the importance of fictitious temperature optimization in TAO-DFT for accurate electronic structure calculations.