Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
| Autor: | Ashutosh Kumar, Boyi Zhang, Adam S. Abbott, Alexander G. Heide, Daniel R. Nascimento, Marvin H. Lechner, Rollin A. King, T. Daniel Crawford, Lori A. Burns, Justin M. Turney, Andrew C. Simmonett, Dominic A. Sirianni, Andrew M. James, Tianyuan Zhang, C. David Sherrill, Konrad Patkowski, Leonardo dos Anjos Cunha, Francesco A. Evangelista, Eric J. Berquist, A. Eugene DePrince, Daniel G. A. Smith, Henry F. Schaefer, Jeffrey B. Schriber |
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| Rok vydání: | 2018 |
| Předmět: |
Physics
Source code Programming language media_common.quotation_subject NumPy Python (programming language) computer.software_genre Field (computer science) Development (topology) Linear algebra Perturbation theory (quantum mechanics) Implementation computer computer.programming_language media_common |
| Popis: | Psi4NumPy demonstrates the use of efficient computational kernels from the open- source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Further, several reference codes have been integrated into Jupyter notebooks, allowing background and explanatory information to be associated with the imple- mentation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program. |
| Databáze: | OpenAIRE |
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