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Real-space pseudopotential method for computing the vibrational Stark effect.

Benjamin F Garrett1, Ido Azuri2, Leeor Kronik2

  • 1Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA.

The Journal of Chemical Physics
|November 10, 2016
PubMed
Summary
This summary is machine-generated.

We developed a faster computational method for the vibrational Stark effect using density functional theory. This approach accurately calculates electrostatic environments in molecules and condensed matter systems.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Spectroscopy

Background:

  • The vibrational Stark effect is crucial for understanding molecular and condensed matter electrostatic environments.
  • Accurate ab initio calculations of this effect are computationally intensive and challenging.

Purpose of the Study:

  • To develop an expedited and accurate computational method for the vibrational Stark effect.
  • To investigate the sensitivity of the Stark tuning rate to the interplay between vibrational anharmonicity and applied electric fields.

Main Methods:

  • Utilized density functional theory (DFT) on a real-space grid for efficient computation.
  • Employed cluster boundary conditions to mitigate spurious supercell interactions and enable charged systems.
  • Applied three parallel computational approaches: direct finite field, perturbative method, and molecular dynamics.
  • Controlled convergence through a single parameter: grid spacing.

Main Results:

  • Demonstrated an advantageous computational format for small molecules in finite fields.
  • Showcased the method's ability to capture the sensitive interaction between vibrational anharmonicity and electric fields.
  • Obtained consistent results for molecules with C-O and C-N bonds.

Conclusions:

  • The real-space grid DFT approach offers an efficient and accurate means to compute the vibrational Stark effect.
  • This method facilitates the study of electrostatic environments in molecular and condensed matter systems.
  • The findings provide a reliable computational tool for spectroscopic analysis and materials science.