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The GW/BSE Method in Magnetic Fields.

Christof Holzer1, Ansgar Pausch2, Wim Klopper2,3

  • 1Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany.

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|December 13, 2021
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Summary
This summary is machine-generated.

This study introduces computational methods for simulating molecules in strong magnetic fields, revealing a dramatic color change in tetracene from orange to green under these conditions.

Keywords:
Bethe-SalpeterGWdensity functional theoryexcitation energymagnetic field

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Spectroscopy

Background:

  • Simulating molecular systems in strong magnetic fields presents significant computational challenges.
  • Accurate prediction of molecular properties under extreme conditions requires advanced theoretical methods.

Purpose of the Study:

  • To implement the GW approximation and Bethe-Salpeter equation within the Turbomole program for magnetic field calculations.
  • To benchmark the implementation using triplet excitation energies of various molecules.
  • To investigate the effect of strong magnetic fields on molecular color.

Main Methods:

  • Utilized the GW approximation and Bethe-Salpeter equation for electronic structure calculations.
  • Employed complex-valued London orbitals to ensure gauge-invariant results.
  • Benchmarked against coupled-cluster (CC2) approximation for triplet excitation energies.

Main Results:

  • Successfully implemented GW and Bethe-Salpeter equation for magnetic field computations.
  • Validated the method against CC2 results for 36 molecules.
  • Observed a significant color change in tetracene from orange to green when subjected to magnetic fields up to 9,000 T.

Conclusions:

  • The developed computational approach is reliable for studying molecules in strong magnetic fields.
  • Strong magnetic fields can drastically alter molecular optical properties, leading to observable color changes.