A non-hierarchical correlation discrete variable representation

Ellerbrock, Roman; Manthe, Uwe

doi:10.1063/5.0088509

A non-hierarchical correlation discrete variable representation

Journal Article · Mon Apr 04 00:00:00 EDT 2022 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0088509· OSTI ID:1877894

^[1]; ^[2]

Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Universität Bielefeld (Germany)

The correlation discrete variable representation (CDVR) facilitates (multi-layer) multi-configurational time-dependent Hartree (MCTDH) calculations with general potentials. It employs a layered grid representation to efficiently evaluate all potential matrix elements appearing in the MCTDH equations of motion. The original CDVR approach and its multi-layer extension show a hierarchical structure: the size of the grids employed at the different layers increases when moving from an upper layer to a lower one. In this work, a non-hierarchical CDVR approach, which uses identically structured quadratures at all layers of the MCTDH wavefunction representation, is introduced. Here, the non-hierarchical CDVR approach crucially reduces the number of grid points required, compared to the hierarchical CDVR, shows superior scaling properties, and yields identical results for all three representations showing the same topology. Numerical tests studying the photodissociation of NOCl and the vibrational states of CH₃ demonstrate the accuracy of the non-hierarchical CDVR approach.

View Accepted Manuscript (DOE)

Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); German Research Foundation (DFG)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1877894

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 156; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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