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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local

Hiroyuki Nakashima1, Hiroshi Nakatsuji

  • 1Quantum Chemistry Research Institute, JST, CREST, Kyodai Katsura Venture Plaza 107, Goryo Oohara 1-36, Nishikyo-ku, Kyoto 615-8245, Japan. h.nakashima@qcri.or.jp

The Journal of Chemical Physics
|August 2, 2013
PubMed
Summary

We developed fast antisymmetrization methods for quantum chemistry calculations. These techniques accelerate computations for atoms and molecules, improving the efficiency of solving the many-electron Schrödinger equation.

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Generation and Coherent Control of Pulsed Quantum Frequency Combs
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Generation and Coherent Control of Pulsed Quantum Frequency Combs

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Solving the many-electron Schrödinger equation is computationally intensive.
  • Partially correlated wave functions are essential for accurate molecular simulations.
  • Existing antisymmetrization methods can be computationally demanding.

Purpose of the Study:

  • To develop computationally efficient antisymmetrization procedures for partially correlated wave functions.
  • To accelerate calculations within the free complement-local Schrödinger equation (FC-LSE) method.
  • To provide a general algorithm applicable to various quantum mechanical methods.

Main Methods:

  • Developed fast antisymmetrization procedures.
  • Utilized pre-analysis of correlation diagrams (dot analysis).
  • Employed determinant update techniques based on Laplace expansion.

Main Results:

  • Achieved drastic reduction in antisymmetrization computation orders.
  • Obtained O(N(3)) computational complexity for single-correlated terms, matching non-correlated cases.
  • Demonstrated successful application in accurate FC-LSE calculations for atoms and molecules.

Conclusions:

  • The proposed fast antisymmetrization method significantly enhances computational efficiency.
  • The algorithm is general and applicable to other partially correlated wave function methods like quantum Monte Carlo.
  • This work enables more accurate and faster solutions to complex many-electron problems.