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

Autor: Smith DGA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States., Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States., Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States., Nascimento DR; Department of Chemistry and Biochemistry , Florida State University , Tallahassee , Florida 32306-4390 , United States., Kumar A; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States., James AM; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States., Schriber JB; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States., Zhang T; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States., Zhang B; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Abbott AS; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Berquist EJ; University of Pittsburgh , Pittsburgh , Pennsylvania 15260 , United States., Lechner MH; Department of Chemistry , Technical University of Munich , 80333 Munich , Germany., Cunha LA; The Technical Institute of Aeronautics , São José dos Campos , 12228-900 , Brazil., Heide AG; Department of Chemistry , Bethel University , St. Paul , Minnesota 55112 , United States., Waldrop JM; Department of Chemistry and Biochemistry , Auburn University , Auburn , Alabama 36849 , United States., Takeshita TY; Department of Chemistry , University of California Berkeley , Berkeley , California 94720 , United States., Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States., Neuhauser D; Department of Chemistry and Biochemistry , University of California , Los Angeles , California 90095 , United States., King RA; Department of Chemistry , Bethel University , St. Paul , Minnesota 55112 , United States., Simmonett AC; National Institutes of Health - National Heart, Lung and Blood Institute , Laboratory of Computational Biology , 5635 Fishers Lane, T-900 Suite , Rockville , Maryland 20852 , United States., Turney JM; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Schaefer HF; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Evangelista FA; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States., DePrince AE 3rd; Department of Chemistry and Biochemistry , Florida State University , Tallahassee , Florida 32306-4390 , United States., Crawford TD; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States., Patkowski K; Department of Chemistry and Biochemistry , Auburn University , Auburn , Alabama 36849 , United States., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States.
Jazyk: angličtina
Zdroj: Journal of chemical theory and computation [J Chem Theory Comput] 2018 Jul 10; Vol. 14 (7), pp. 3504-3511. Date of Electronic Publication: 2018 Jun 11.
DOI: 10.1021/acs.jctc.8b00286
Abstrakt: 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. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. 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: MEDLINE