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Generation and Coherent Control of Pulsed Quantum Frequency Combs
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Published on: June 8, 2018

Quantum continuum mechanics made simple.

Tim Gould1, Georg Jansen, I V Tokatly

  • 1Qld Micro- and Nanotechnology Centre, Griffith University, Nathan, Queensland 4111, Australia.

The Journal of Chemical Physics
|June 7, 2012
PubMed
Summary
This summary is machine-generated.

This study simplifies quantum continuum mechanics (QCM) for practical applications. The simplified QCM accurately describes one-electron systems and offers insights into QCM approximations using Kohn-Sham equations.

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Area of Science:

  • Quantum mechanics
  • Condensed matter physics
  • Computational chemistry

Background:

  • Quantum continuum mechanics (QCM) offers a theoretical framework for quantum systems.
  • Existing QCM formulations can be complex for practical implementation.
  • The Kohn-Sham (KS) approach is a widely used approximation in quantum chemistry.

Purpose of the Study:

  • To simplify the quantum continuum mechanics (QCM) framework for enhanced practical usability.
  • To provide a direct proof of QCM exactness for one-electron systems.
  • To explore QCM approximations based on Kohn-Sham (KS) wavefunctions.

Main Methods:

  • Simplification of the non-interacting part of QCM equations.
  • Orthonormal formulation for proving exactness in one-electron systems.
  • Approximation of the ground-state stress tensor using the KS version.

Main Results:

  • Demonstrated exactness of simplified QCM for one-electron systems.
  • Provided insights into physical considerations and approximations within QCM.
  • Developed a QCM approximation based on KS wavefunctions, relating KS orbital transitions to QCM approximations.
  • Semianalytical demonstration on an example system.

Conclusions:

  • The simplified QCM is exact for one-electron systems and offers a more practical approach.
  • The study clarifies the relationship between KS orbitals and QCM approximations.
  • The developed QCM approximation shows promise for computational applications.