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Electron localization, a key property in many-body systems, varies between states and is disrupted by electric fields. The full electron localization function (ELF) accurately describes this, unlike approximate forms in dynamic situations.

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Area of Science:

  • Quantum mechanics
  • Computational chemistry
  • Condensed matter physics

Background:

  • Electron localization is a fundamental property in many-body quantum systems.
  • The electron localization function (ELF) is a widely used theoretical tool to quantify this property.
  • Existing approximate forms of ELF, often used in density-functional theory, may have limitations.

Purpose of the Study:

  • To directly assess electron localization using the exact many-body wavefunction.
  • To evaluate the accuracy of both the full many-particle and approximate single-particle electron localization functions (ELF).
  • To investigate the impact of time-dependent electric fields on electron localization.

Main Methods:

  • Direct application of the electron localization concept to the exact many-body wavefunction.
  • Analysis of localization variations in different ground-state systems.
  • Assessment of the electron localization function (ELF) in both its full and approximate forms.
  • Investigation of time-dependent behavior under an applied electric field.

Main Results:

  • Electron localization exhibits significant variation across different ground-state systems.
  • Applied electric fields can strongly disrupt electron localization over time.
  • The full many-particle electron localization function (ELF) consistently provides an excellent description of localization.
  • The approximate single-particle ELF fails to accurately describe localization in time-dependent scenarios, even with exact Kohn-Sham orbitals.

Conclusions:

  • Electron localization is a dynamic property sensitive to external fields.
  • The full many-particle ELF is a reliable measure for electron localization.
  • Approximate single-particle ELF methods are inadequate for time-dependent electronic systems.