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Coupling of nonlocal potentials to electromagnetic fields.

S Ismail-Beigi1, E K Chang, S G Louie

  • 1Department of Physics, University of California, Berkeley, 94720, USA.

Physical Review Letters
|August 11, 2001
PubMed
Summary
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We derived an exact method to couple nonlocal Hamiltonians, crucial for quantum calculations, with arbitrary electromagnetic fields. This provides a rigorous foundation for studying system responses to fields.

Area of Science:

  • Computational Quantum Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Nonlocal Hamiltonians are essential in first-principles quantum calculations, particularly for removing core electron contributions.
  • Existing methods for coupling nonlocal systems to electromagnetic (EM) fields are often approximate or restricted to specific field types (weak, long-wavelength).

Purpose of the Study:

  • To develop an exact and general method for incorporating arbitrary electromagnetic fields into calculations involving nonlocal Hamiltonians.
  • To provide a theoretical basis for understanding and improving current coupling techniques.

Main Methods:

  • Utilized Feynman path integrals to derive the coupling.
  • Developed a closed-form solution for the interaction between nonlocal systems and electromagnetic fields.

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Main Results:

  • An exact, closed-form expression for coupling arbitrary electromagnetic fields to nonlocal systems was derived.
  • The derivation clarifies and validates previously heuristic or limited coupling approaches.
  • The method is applicable to both linear and nonlinear response calculations.

Conclusions:

  • The derived method offers a rigorous framework for studying the interaction of nonlocal quantum systems with electromagnetic fields.
  • This advancement is critical for accurate, systematic computations of system responses, especially nonlinear phenomena.