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May 9, 2026Journal of Chemical Theory and Computation0 citations

Perturbative Coordinate Descent Full Configuration Interaction

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ZZZ D Zhang邱邱明宇YLYingzhou Li

Key Points

  • The aim is to develop a computational strategy that balances memory usage and computing time in quantum chemistry calculations.
  • Implemented single-threaded IP-CDFCI and multithreaded CDFCI + PT algorithms.
  • Performed calculations using quadruple-precision floating-point numbers.
  • Tested algorithms on small molecular benchmarks and the chromium dimer.
  • Reduced computing time significantly compared to previous methods.
  • Improved numerical stability of perturbative energy using quadruple-precision.
  • Effectiveness demonstrated across various challenging molecular systems.

Abstract

which stores the diagonal entries of Hamiltonian. This strategy trades memory usage for computational time and reduces the computing time significantly. Furthermore, we use quadruple-precision floating-point numbers to improve the numerical stability of perturbative energy. We demonstrate the effectiveness of the single-threaded IP-CDFCI and the multithreaded CDFCI + PT, respectively, by performing calculations on several small molecular benchmarks as well as challenging correlated system: the chromium dimer.

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Cite This Study

Zhang et al. (2026) studied this question.

synapsesocial.com/papers/69fecfafb9154b0b82876af4https://doi.org/10.1021/acs.jctc.6c00103
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