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Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
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Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel

Bence Ladóczki1,2,3, László Gyevi-Nagy1,2,3, Péter R Nagy1,2,3

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New parallel algorithms accelerate explicitly correlated coupled-cluster (CC) and Møller-Plesset perturbation theory (MP2) calculations. This enables highly accurate computational chemistry for large molecules, improving accuracy-over-cost performance.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Explicitly correlated coupled-cluster (CC) and Møller-Plesset perturbation theory (MP2) methods provide high accuracy for molecular electronic structure.
  • Scaling limitations of these methods hinder their application to large molecular systems.

Purpose of the Study:

  • To develop and benchmark parallel algorithms for accelerating explicitly correlated MP2 and CC calculations.
  • To enable accurate computational chemistry for extended molecular systems.

Main Methods:

  • A hybrid Open Multi-Processing (OpenMP)/Message Passing Interface (MPI) parallel approach was employed.
  • Density fitting formalism and local correlation approximations (frozen natural orbital, natural auxiliary function, natural auxiliary basis) were utilized.
  • Explicitly correlated triples correction was incorporated.

Main Results:

  • The developed algorithms demonstrate excellent parallel scaling on hundreds of processor cores.
  • Highly accurate explicitly correlated CC calculations were achieved for systems previously beyond computational limits (e.g., 60 atoms, 2500 orbitals).
  • The approach offers superior accuracy-over-cost performance compared to existing explicitly correlated CC methods.

Conclusions:

  • The new parallel algorithms significantly enhance the feasibility of high-accuracy electronic structure calculations for large molecules.
  • This work facilitates benchmarking of other methods and advances thermochemistry protocols for larger systems.