Dynamical pruning of the multiconfiguration time-dependent Hartree (DP-MCTDH) method: An efficient approach for multidimensional quantum dynamics.

We present two strategies for combining dynamical pruning with the multiconfiguration time-dependent Hartree (DP-MCTDH) method, where dynamical pruning means on-the-fly selection of relevant basis functions. The first strategy prunes the primitive basis that represents the single-particle functions (SPFs). This is useful for smaller systems that require many primitive basis functions per degree of freedom, as we will illustrate for NO2. Furthermore, this allows for higher-dimensional mode combination and partially lifts the sum-of-product-form requirement onto the structure of the Hamiltonian, as we illustrate for nonadiabatic 24-dimensional pyrazine. The second strategy prunes the set of configurations of SPF at each time step. We show that this strategy yields significant speed-ups with factors between 5 and 50 in computing time, making it competitive with the multilayer MCTDH method.

• Publication year

  2017

• Venue

  Journal of Chemical Physics

• Publication date

  2017-05-08

• Fields of study

  Mathematics, Physics, Chemistry, Medicine

• Identifiers
  DOI 10.1063/1.4993219arXiv 1705.02769PMID 28764337
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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