Sparse adaptive basis set methods for solution of the time dependent Schrodinger equation

Thompson, Keiran C.; Martinez, Todd J.

doi:10.1080/00268976.2023.2268221

Title: Sparse adaptive basis set methods for solution of the time dependent Schrodinger equation

Journal Article · 15 October 2023 · Molecular Physics

DOI: https://doi.org/10.1080/00268976.2023.2268221 · OSTI ID:2308853

Thompson, Keiran C. ^[1];

^[2]

SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Institute (PULSE); Stanford Univ., CA (United States); SLAC
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Institute (PULSE); Stanford Univ., CA (United States)

Scalable numerical solutions to the time dependent Schrodinger equation remain an outstanding goal in theoretical chemistry. Here we present a method which utilises recent breakthroughs in signal processing to consistently adapt a dictionary of basis functions to the dynamics of the system. Further, we show that for two low-dimensional model problems the size of the basis set does not grow quickly with time and appears only weakly dependent on dimensionality. The generality of this finding remains to be seen. The method primarily uses energies and gradients of the potential, opening the possibility for its use in on-the-fly ab initio quantum wavepacket dynamics.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); National Quantum Information Science (QIS) Research Centers (United States). Quantum Systems Accelerator (QSA)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 2308853

Journal Information:: Molecular Physics, Journal Name: Molecular Physics; ISSN 0026-8976

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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