NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase

Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in the condensed phase. To facilitate effective development, code sharing, and uptake of newly developed dynamics method...

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Vydané v:	The Journal of chemical physics Ročník 156; číslo 17; s. 174801
Hlavní autori:	Gardner, James, Douglas-Gallardo, Oscar A, Stark, Wojciech G, Westermayr, Julia, Janke, Svenja M, Habershon, Scott, Maurer, Reinhard J
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 07.05.2022
ISSN:	1089-7690, 1089-7690
On-line prístup:	Zistit podrobnosti o prístupe
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