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This study introduces ensemble density functional theory (EDFT) to accurately model electronic excited states. It reveals density functionals for ground states can directly apply to excited states, simplifying calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Density functional theory (DFT) excels at calculating electronic ground states but struggles with excited states.
  • Existing methods for excited states are computationally expensive and less accurate than ground-state DFT.
  • A need exists for efficient and accurate computational methods for electronic excited states.

Purpose of the Study:

  • To develop a generalized density functional theory for ensemble states (EDFT) to address excited states.
  • To investigate the behavior of electronic systems in low-density (strongly correlated) and high-density (weakly correlated) regimes.
  • To establish foundations for effective models of excited states that bridge exact low- and high-density limits.

Main Methods:

  • Employed a generalization of density functional theory to ensemble states (EDFT).
  • Analyzed paradigmatic electronic systems in strongly and weakly correlated regimes.
  • Examined singlet-singlet excitations in H2 and a ring of quantum wells as illustrative cases.

Main Results:

  • Demonstrated that high-density EDFT results align with existing exact solutions.
  • Discovered that density functionals for strictly correlated ground states can be directly applied to excited states in the low-density limit.
  • Found that excitation structure dependence appears only at the third leading order.

Conclusions:

  • EDFT provides a robust framework for calculating electronic excited states, overcoming limitations of traditional DFT.
  • The direct reuse of ground-state density functionals for excited states simplifies theoretical approaches.
  • The developed method offers a foundation for accurate interpolation between exact low- and high-density limits for excited-state modeling.