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Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte

Monika Dash1, Saverio Moroni2, Anthony Scemama3

  • 1MESA+ Institute for Nanotechnology , University of Twente , P.O. Box 217, 7500 AE Enschede , The Netherlands.

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|June 29, 2018
PubMed
Summary
This summary is machine-generated.

We introduce a new quantum Monte Carlo method using Jastrow-Slater wave functions and perturbatively selected configuration interaction (CIPSI) for accurate molecular geometry calculations. This approach offers improved energy and smoother convergence for structural properties.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Materials science

Background:

  • Accurate computation of molecular structural properties is crucial in chemistry and physics.
  • Traditional methods face challenges with complex electronic structures, especially in conjugated systems.
  • Jastrow-Slater wave functions offer a flexible framework for describing electron correlation.

Purpose of the Study:

  • To evaluate the performance of Jastrow-Slater wave functions with perturbatively selected configuration interaction (CIPSI) for calculating structural properties.
  • To optimize molecular ground-state geometry and the full wave function simultaneously using variational Monte Carlo (VMC).
  • To assess the efficiency and accuracy compared to conventional methods for a challenging π-conjugated system.

Main Methods:

  • Utilizing Jastrow-Slater wave functions with a configuration interaction expansion selected by the CIPSI scheme.
  • Employing variational Monte Carlo (VMC) for concurrent optimization of geometry and wave function parameters.
  • Applying the method to the prototypical case of 1,3-trans-butadiene.

Main Results:

  • CIPSI selection demonstrates superior performance over conventional methods, yielding better variational and diffusion Monte Carlo energies.
  • Smoother convergence of geometric properties with an increasing number of determinants was observed.
  • Optimal bond lengths and bond-length alternation for butadiene were accurately determined with high precision (better than 1 mÅ) using a few thousand determinants.

Conclusions:

  • The combination of CIPSI expansion and VMC optimization provides an efficient and accurate tool for determining ground-state geometries in quantum Monte Carlo.
  • This method offers a systematic and improvable approach for electronic structure calculations.
  • It presents a cost-effective alternative for precise structural property determination in quantum chemistry.