ArticleJACS Au2022
Stochastic Adaptive Single-Site Time-Dependent Variational Principle.
Article in JACS Au, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Enhanced Krylov Methods for Molecular Hamiltonians: Reduced Memory Cost and Complexity Scaling via Tensor Hypercontraction.Journal of chemical theory and computation · 2025Article
- Comparison of Matrix Product State and Multiconfiguration Time-Dependent Hartree Methods for Nonadiabatic Dynamics of Exciton Dissociation.Journal of chemical theory and computation · 2024Article
- Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics.Nature reviews. Chemistry · 2024Review
- Density Matrix via Few Dominant Observables for the Ultrafast Non-Radiative Decay in Pyrazine.Journal of chemical theory and computation · 2023Article
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Authors and funding
5 authors.
Funding
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Abstract
In recent years, the time-dependent variational principle (TDVP) method based on the matrix product state (MPS) wave function formulation has shown its great power in performing large-scale quantum dynamics simulations for realistic chemical systems with strong electron-vibration interactions. In this work, we propose a stochastic adaptive single-site TDVP (SA-1TDVP) scheme to evolve the bond-dimension adaptively, which can integrate the traditional advantages of both the high efficiency of the single-site TDVP (1TDVP) variant and the high accuracy of the two-site TDVP (2TDVP) variant. Based on the assumption that the level statistics of entanglement Hamiltonians, which originate from the reduced density matrices of the MPS method, follows a Poisson or Wigner distribution, as generically predicted by random-matrix theory, additional random singular values are generated to expand the bond-dimension automatically. Tests on simulating the vibrationally resolved quantum dynamics and absorption spectra in the pyrazine molecule and perylene bisimide (PBI) J-aggregate trimer as well as a spin-1/2 Heisenberg chain show that it can be automatic and as accurate as 2TDVP but reduce the computational time remarkably.
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Registered trials
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