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This study introduces a finite-temperature time-dependent density-functional theory (FT-TDDFT) and its extension to larger systems (FT-TDDFTB). These methods accurately calculate excited-state properties, crucial for understanding electronic systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Accurate calculation of excited-state properties is essential for understanding photochemistry and photophysics.
  • Existing time-dependent density-functional theory (TDDFT) methods often struggle with finite-temperature effects and strongly correlated systems.
  • The development of robust theoretical frameworks is needed to address these limitations.

Purpose of the Study:

  • To develop a finite-temperature time-dependent density-functional theory (FT-TDDFT) framework.
  • To extend this framework to the time-dependent density-functional tight-binding (FT-TDDFTB) method for larger systems.
  • To evaluate the accuracy and applicability of the developed methods for excited-state calculations.

Main Methods:

  • Developed a finite-temperature (FT) scheme for time-dependent density-functional theory (TDDFT), termed FT-TDDFT.
  • Introduced fractional occupation numbers within the random phase approximation (RPA) for excited-state calculations.
  • Extended the FT formulation to the time-dependent density-functional tight-binding (FT-TDDFTB) method.
  • Evaluated excited-state electronic entropy using excited-state occupation numbers derived from ground-state electron configurations.

Main Results:

  • The FT-TDDFT method produced smooth potential energy curves for ethylene's double-bond rotation in both ground and excited states.
  • The FT-TDDFTB method was successfully applied to calculate excited-state properties of π-stacking columns of trioxotriangulene.
  • Demonstrated the capability of the methods to handle systems with neutral radicals and strong electron correlation.

Conclusions:

  • The developed FT-TDDFT and FT-TDDFTB methods provide a reliable approach for excited-state calculations, particularly at finite temperatures.
  • These methods are suitable for investigating complex molecular systems, including those with strong correlation.
  • The study advances the theoretical toolkit for computational chemistry and materials science research.