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A deterministic alternative to the full configuration interaction quantum Monte Carlo method.

Norm M Tubman1, Joonho Lee1, Tyler Y Takeshita1

  • 1University of California, Berkeley, Berkeley, California 94720, USA.

The Journal of Chemical Physics
|August 1, 2016
PubMed
Summary
This summary is machine-generated.

A new deterministic quantum chemistry method achieves chemical accuracy for challenging molecules like Cr2. This efficient approach enables accurate calculations of ground and excited states, advancing computational chemistry for strongly correlated systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Exponentially scaling methods have advanced computational chemistry.
  • Full configuration interaction quantum Monte Carlo (FCIQMC) uses stochastic sampling for exact diagonalization.
  • FCIQMC relies on Hamiltonian matrix elements and a stochastic wave function to explore Hilbert space.

Purpose of the Study:

  • To develop a highly efficient deterministic method for quantum chemical calculations.
  • To achieve chemical accuracy for a broad range of chemical systems.
  • To enable accurate computation of excited state energies.

Main Methods:

  • A novel deterministic approach to search Hilbert space.
  • Application to strongly correlated systems, including the Cr2 molecule.
  • Calculation of excited state energies for benchmark systems like C2.

Main Results:

  • The deterministic method achieves chemical accuracy for challenging systems.
  • Accurate calculations for the Cr2 molecule are demonstrated.
  • Efficient computation of excited states, benchmarked for C2, is achieved.
  • The method offers high efficiency, completing calculations in a few CPU hours.

Conclusions:

  • The developed deterministic method is a highly efficient and accurate tool for quantum chemistry.
  • It provides a viable alternative to stochastic methods for strongly correlated systems.
  • The method's ability to compute excited states expands its applicability.