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Time-dependent density functional theory for open quantum systems with unitary propagation.

Joel Yuen-Zhou1, David G Tempel, César A Rodríguez-Rosario

  • 1Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, 02138, Cambridge, Massachusetts, USA.

Physical Review Letters
|April 7, 2010
PubMed
Summary

We extend the Runge-Gross theorem for open quantum systems, rigorously including environmental effects in Kohn-Sham time-dependent density functional theory via a bath functional. This approach is readily implementable in real-time codes.

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Area of Science:

  • Quantum Physics
  • Computational Chemistry

Background:

  • Open quantum systems require accurate modeling of environmental interactions.
  • Existing methods for time-dependent density functional theory (TDDFT) often struggle to incorporate environmental effects rigorously.

Purpose of the Study:

  • To extend the Runge-Gross theorem for a general class of open quantum systems.
  • To rigorously incorporate environmental effects into Kohn-Sham (KS) time-dependent density functional theory (TDDFT).

Main Methods:

  • Extension of the Runge-Gross theorem under weak assumptions on the bath and system coupling.
  • Development of a bath functional to include environmental effects within the KS potential.
  • Suggestion of a Markovian bath functional inspired by nonlinear Schrödinger equations.

Main Results:

  • Demonstration of rigorous inclusion of environmental effects in KS-TDDFT.
  • Proposal of a novel Markovian bath functional suitable for real-time implementation.
  • Presentation of calculations on a helium model system.

Conclusions:

  • The developed framework allows for accurate treatment of open quantum systems in TDDFT.
  • The proposed bath functional offers a practical approach for incorporating environmental dynamics.
  • This work provides a foundation for more realistic simulations of quantum systems interacting with their environment.