Implementation of fixed-nuclei polyatomic MCTDHF capability and the future with nuclear motion

Autor:	Jeremiah R. Jones, François-Henry Rouet, Keith V. Lawler, Daniel J. Haxton, C. William McCurdy, Samuel Williams, Brant Abeln, Khaled Z. Ibrahim, Thomas N. Rescigno, Xiaoye Li, Chao Yang, Eugene Vecharynski
Rok vydání:	2015
Předmět:	History Sinc function Nuclear motion Chemistry Polyatomic ion Basis function Cartesian product Grid Computer Science Applications Education symbols.namesake symbols Molecule Atomic physics
Zdroj:	Journal of Physics: Conference Series. 635:112086
ISSN:	1742-6596 1742-6588
DOI:	10.1088/1742-6596/635/11/112086
Popis:	We discuss the implementation (https://commons.lbl.gov/display/csd/LBNL-AMO-MCTDHF) of Multiconfiguration Time-Dependent Hartree-Fock for polyatomic molecules using a Cartesian product grid of sinc basis functions, and present absorption cross sections and other results calculated with it.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::91528a7046e7e10645b05ccde844497c https://doi.org/10.1088/1742-6596/635/11/112086 Zobrazit plný text záznamu