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

29th International Conference on Photonic, Electronic, and Atomic Collisions

Haxton, Daniel J.^1,2 ; Lawler, Keith V.^3 ; Rouet, François-Henry^5 ; Jones, Jeremiah R.^4 ; Ibrahim, Khaled Z.^5 ; Williams, Samuel^5 ; Vecharynski, Eugene^5 ; Yang, Chao^5 ; Li, Xiaoye^5 ; Abeln, Brant^1,2,6 ; Rescigno, Thomas N.^1 ; McCurdy, C William^1,2,6

Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley

CA

94720, United States^1

Ultrafast X-ray Science Laboratory, Lawrence Berkeley National Laboratory, Berkeley

CA

94720, United States^2

Department of Chemistry, University of Nevada-Las Vegas, Las Vegas

NE

89154, United States^3

School of Mathematical and Statistical Sciences, Arizona State University, Tempea

AZ

85281, United States^4

Computing Sciences Divison, Lawrence Berkeley National Laboratory, Berkeley

CA

94720, United States^5

Departments of Applied Science and Chemistry, Davis

CA

95616, United States^6

关键词: Absorption cross sections;    Basis functions;    Cartesian Products;    Multiconfiguration;    Nuclear motions;    Polyatomic molecules;    Polyatomics;    Time-dependent hartree-fock;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/11/112086/pdf
DOI  :  10.1088/1742-6596/635/11/112086

来源: IOP

【 摘 要 】

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.