Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

• DOI: 10.1021/acs.jctc.8b00286
• Publication Date: 2018-05-17T17:37:29Z
• Authors: Daniel G. A. Smith; Lori A. Burns; Dominic A. Sirianni; Daniel R. Nascimento; Ashutosh Kumar; Andrew M. James; Jeffrey B. Schriber; Tianyuan Zhang; Boyi Zhang; Adam S. Abbott; Eric J. Berquist; Marvin H. Lechner; Leonardo A. Cunha; Alexander G. Heide; Jonathan M. Waldrop; Tyler Y. Takeshita; Asem Alenaizan; Daniel Neuhauser; Rollin A. King; Andrew C. Simmonett; Justin M. Turney; Henry F. Schaefer; Francesco A. Evan...; A. Eugene DePrince; T. Daniel Crawford; Konrad Patkowski; C. David Sherrill
• Keywords: Python; Implementation; Coupled cluster; Quantum Chemistry

Psi4NumPy demonstrates the use of efficient computational kernels from open-source Psi4 program through popular NumPy library for linear algebra in Python to facilitate rapid development clear, understandable computer code new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created number including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster configuration interaction, and symmetry-adapted theory. Furthermore, several codes integrated into Jupyter notebooks, allowing background, underlying formula information be associated with implementation. tools can lower barrier future chemistry methods. These also demonstrate power hybrid C++/Python programming approach employed by program.