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A variational Monte Carlo approach for core excitations.

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This study introduces a new method for calculating core excitations using variational Monte Carlo. The approach accurately predicts core excitation energies and peak separations for oxygen, nitrogen, and carbon atoms.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Spectroscopy

Background:

  • Accurate calculation of core excitations is crucial for understanding electronic structure.
  • Existing methods struggle with strong orbital relaxations near the nucleus.
  • Excited-state-specific Monte Carlo methods offer a promising direction.

Purpose of the Study:

  • To develop a systematically improvable approach for core excitations in variational Monte Carlo.
  • To accurately capture strong orbital relaxations in core excited states.
  • To balance accuracy between ground and core excited states.

Main Methods:

  • A straightforward protocol starting from a quantum chemistry guess.
  • Utilizing excited-state-specific Monte Carlo techniques.
  • Applying the method to prototypical molecules: water, ammonia, and methane.

Main Results:

  • The approach captures strong orbital relaxations near the nucleus.
  • It maintains accuracy in the near-nuclear region during relaxations.
  • Predicted core excitation energies are within 0.3 eV of experimental values.
  • Core excitation peak separations are within 0.1 eV of experimental values.

Conclusions:

  • The presented method offers a significant advancement in calculating core excitations.
  • It provides accurate predictions for oxygen, nitrogen, and carbon core states.
  • This approach is systematically improvable for future applications.