1248189
doi
10.5281/zenodo.1248189
oai:zenodo.org:1248189
Dominic A. Sirianni
Georgia Institute of Technology
Ashutosh Kumar
Virginia Tech
Eric Berquist
Lori A. Burns
Georgia Tech
Boyi Zhang
Tianyuan Zhang
Adam Abbott
alenaizan
Andrew James
Jonathan M. Waldrop
Jeff Schriber
Emory University
Andy Simmonett
National Institutes of Health
David Sherrill
Georgia Institute of Technology
Leonardo dos Anjos Cunha
leocunha12
Kirk Pearce
Konrad Patkowski
Auburn University
Rollin King
Bethel University
Marvin Lechner
dnascimento13
psi4/psi4numpy v1.0
Daniel Smith
The Molecular Sciences Software Insititute
url:https://github.com/psi4/psi4numpy/tree/v1.0
info:eu-repo/semantics/openAccess
Other (Open)
<p>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. Us- ing 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. Furthermore, several reference codes have been integrated into Jupyter note- books, allowing background, underlying theory, and formula information to be associ- ated with the implementation. Psi4NumPy tools and associated reference implemen- tations 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.</p>
Zenodo
2018-05-16
info:eu-repo/semantics/other
598052
v1.0
1579980179.789631
9280214
md5:064c65c76432d4252c86100c440ca0a6
https://zenodo.org/records/1248189/files/psi4/psi4numpy-v1.0.zip
public
https://github.com/psi4/psi4numpy/tree/v1.0
Is supplement to
url
10.5281/zenodo.598052
isVersionOf
doi