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

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 r...

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Vydané v:	Journal of chemical theory and computation Ročník 14; číslo 7; s. 3504
Hlavní autori:	Smith, Daniel G A, Burns, Lori A, Sirianni, Dominic A, Nascimento, Daniel R, Kumar, Ashutosh, James, Andrew M, Schriber, Jeffrey B, Zhang, Tianyuan, Zhang, Boyi, Abbott, Adam S, Berquist, Eric J, Lechner, Marvin H, Cunha, Leonardo A, Heide, Alexander G, Waldrop, Jonathan M, Takeshita, Tyler Y, Alenaizan, Asem, Neuhauser, Daniel, King, Rollin A, Simmonett, Andrew C, Turney, Justin M, Schaefer, Henry F, Evangelista, Francesco A, DePrince, A Eugene, Crawford, T Daniel, Patkowski, Konrad, Sherrill, C David
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 10.07.2018
ISSN:	1549-9626, 1549-9626
On-line prístup:	Zistit podrobnosti o prístupe
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