Automatic spatial extension of a time-dependent wavefunction expanded in terms of Gaussians: Application to multidimensional tunneling

Yuta Arai, Kazuma Suzuki, Manabu Kanno, Hirohiko Kono

研究成果: Article査読

3 被引用数 (Scopus)

抄録

A simple time-evolution method for nuclear quantum dynamics is proposed in which the wavefunction is expanded in terms of Gaussians placed at von Neumann unit cells in phase space, with an accuracy threshold parameter ε. The wavepacket propagation is obtained by solving the equations of motion for expansion coefficients only. New Gaussians are added to the basis set when the change in wavefunction exceeds another threshold parameter δ (>ε). From the application to model tunneling systems in one to three dimensions, the present Gaussian expansion approach is able to accurately evaluate the tunneling time and tunneling direction in multidimensional systems.

本文言語English
ページ(範囲)170-176
ページ数7
ジャーナルChemical Physics Letters
708
DOI
出版ステータスPublished - 2018 9 16

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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