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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Current-Induced Forces for Nonadiabatic Molecular Dynamics.

Feng Chen1, Kuniyuki Miwa2, Michael Galperin2

  • 1Department of Physics , University of California San Diego , La Jolla , California 92093 , United States.

The Journal of Physical Chemistry. A
|October 26, 2018
PubMed
Summary
This summary is machine-generated.

We derived a general formula for current-induced forces in molecular systems. This method accurately includes quantum nuclear effects and non-Markovian electronic friction for advanced simulations.

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Area of Science:

  • Theoretical Chemistry
  • Condensed Matter Physics
  • Quantum Mechanics

Background:

  • Understanding forces in molecular systems driven by electric current is crucial for nanoscale electronics.
  • Existing models often simplify quantum effects or electronic friction, limiting accuracy.
  • Nonequilibrium molecular dynamics requires robust theoretical frameworks.

Purpose of the Study:

  • To derive a general, first-principles expression for current-induced forces.
  • To develop a method that consistently incorporates quantum nuclear effects and electronic friction.
  • To provide a framework for calculations beyond the adiabatic approximation.

Main Methods:

  • General first-principles derivation of force expressions.
  • Inclusion of arbitrary intramolecular interactions and electron-nuclei coupling.
  • Formulation of electronic friction tensor with non-Markovian character.

Main Results:

  • A unified expression for current-induced forces applicable to diverse molecular systems.
  • A method to account for quantum nuclear motion on classical trajectories.
  • Demonstration of connections to previous theoretical studies.

Conclusions:

  • The derived expression offers a consistent approach to quantum effects in current-driven molecular systems.
  • The method allows for treatments beyond the adiabatic approximation, enhancing accuracy.
  • Effective evaluation strategies for the friction tensor are discussed for practical application.