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Quantum Dynamics with Electronic Friction.

Rocco Martinazzo1,2, Irene Burghardt3

  • 1Department of Chemistry, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy.

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A new theory explains electronic friction in quantum systems, enabling accurate nuclear dynamics. This quantum approach reveals that Berry

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Area of Science:

  • Quantum mechanics
  • Chemical physics
  • Theoretical chemistry

Background:

  • Electronic friction is crucial in molecular dynamics.
  • Existing theories often rely on approximations for electronic baths and nuclear treatments.

Purpose of the Study:

  • Develop a quantum theory of electronic friction.
  • Investigate its impact on nuclear dynamics and observable effects like Berry's phase.

Main Methods:

  • Exact factorization of the electronic-nuclear wave function.
  • Derivation of a nonlinear Schrödinger equation for nuclear motion.
  • Analysis of the electronic friction kernel and gauge fields.

Main Results:

  • A quantum theory of electronic friction is established without approximations for the electronic bath.
  • The theory yields a friction kernel consistent with mixed quantum-classical results, removing spurious pseudomagnetic terms.
  • Berry's phase effects are predicted to be observable even with electronic friction.

Conclusions:

  • The proposed quantum approach accurately accounts for electronic friction in nuclear dynamics.
  • This framework is applicable to various systems, including vibrational relaxation.
  • It offers a fully quantum treatment for nuclear dynamics influenced by electronic friction.