What question did this study set out to answer?

To introduce Psi4NumPy, an environment combining Psi4 computational kernels with NumPy to facilitate rapid, accessible, and efficient implementation of quantum chemical algorithms.

May 17, 2018Journal of Chemical Theory and Computation

P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

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Authors

DSDaniel G. A. SmithUniversitas Ibrahimy LBLori A. BurnsGeorgia Institute of Technology DSDominic A. SirianniWestminster College - Pennsylvania

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Implication

Computational framework demonstrates rapid prototyping of quantum chemical methods via Python and C++ kernels, suggesting reduced development barriers for molecular modeling.

Key Points

To introduce Psi4NumPy, an environment combining Psi4 computational kernels with NumPy to facilitate rapid, accessible, and efficient implementation of quantum chemical algorithms.
Coupled efficient C++ computational kernels from the open-source Psi4 package with Python's NumPy linear algebra library.
Integrated reference codes into interactive Jupyter notebooks alongside underlying theory, mathematical derivations, and pedagogical documentation.
Successfully produced readable, low-execution-time reference implementations across self-consistent field, response theory, perturbation theory, coupled cluster, and configuration interaction methods.
Demonstrated the viability of hybrid C++/Python workflows for lowering the entry barrier to developing and learning complex quantum chemistry algorithms.

Cite This Study

Smith et al. (2018) studied this question.

synapsesocial.com/papers/69decb675e217d93a555894e https://doi.org/10.1021/acs.jctc.8b00286

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Implication

Computational framework demonstrates rapid prototyping of quantum chemical methods via Python and C++ kernels, suggesting reduced development barriers for molecular modeling.

P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Discussion

Member takes

Implication

Key Points

Cite This Study

P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Discussion

Member takes

Implication

Key Points

Cite This Study

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