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Communication: Variation after response in quantum Monte Carlo.

Eric Neuscamman1

  • 1Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

The Journal of Chemical Physics
|September 3, 2016
PubMed
Summary

We developed a new computational method for modeling excited electronic states. This approach accurately predicts excitation energies, matching high-level methods and improving upon them for certain complex electronic excitations.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Theoretical chemistry

Background:

  • Linear response theory often fails to accurately model electronically excited states.
  • Excited state calculations require methods that account for ground state relaxation upon excitation.

Purpose of the Study:

  • To introduce a novel variational method for modeling electronically excited states.
  • To overcome limitations of linear response theory in excited state calculations.
  • To develop a computationally efficient method for electronic structure.

Main Methods:

  • A new variational method is proposed, allowing ground state relaxation.
  • The method is compatible with both open and periodic boundary conditions.
  • Employs the variation-after-response formalism, similar in cost to variational Monte Carlo.

Main Results:

  • The method achieves accuracy comparable to equation of motion coupled cluster for valence and charge transfer excitations.
  • It surpasses coupled cluster accuracy for excitations with significant doubly excited character.
  • Numerical results demonstrate the method's efficacy when combined with the Jastrow antisymmetric geminal power ansatz.

Conclusions:

  • The proposed method offers a robust and accurate approach for calculating electronically excited states.
  • It provides a computationally feasible alternative to existing high-accuracy methods.
  • This formalism advances the modeling of complex electronic excitations in quantum systems.