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Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics.

Dmitry V Makhov1, William J Glover2, Todd J Martinez2

  • 1Department of Chemistry, University of Leeds, Leeds LS2 9JT, United Kingdom.

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|August 10, 2014
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Summary

We developed ab initio multiple cloning (AIMC) for quantum molecular dynamics. This method merges ab initio Multiple Spawning and Multiconfigurational Ehrenfest approaches for accurate simulations.

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Area of Science:

  • Quantum chemistry
  • Theoretical chemistry
  • Chemical dynamics

Background:

  • Nonadiabatic molecular dynamics simulations are crucial for understanding chemical reactions.
  • Existing methods like ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) have limitations.
  • Accurately describing electronic transitions during molecular dynamics is computationally challenging.

Purpose of the Study:

  • To introduce a novel algorithm, ab initio multiple cloning (AIMC), for ab initio quantum nonadiabatic molecular dynamics.
  • To combine the strengths of AIMS and MCE methods to overcome their individual drawbacks.
  • To develop efficient computational strategies for simulating complex molecular systems.

Main Methods:

  • The ab initio multiple cloning (AIMC) method is presented, where trajectory basis functions (TBFs) follow Ehrenfest equations of motion.
  • The basis set is expanded, termed "cloning," when TBFs become mixed, analogous to AIMS "spawning."
  • A bra-ket averaged Taylor expansion (BAT) is introduced to approximate potential energy and nonadiabatic coupling matrix elements, avoiding intermediate electronic structure calculations.

Main Results:

  • AIMC successfully merges mean-field evolution during strong nonadiabatic coupling with avoidance of mean-field artifacts.
  • The use of time-displaced basis sets ("trains") provides an efficient way to expand the basis set.
  • The efficiency of AIMC is demonstrated through simulations of the nonradiative decay of ethylene's first excited state.

Conclusions:

  • AIMC offers a significant advancement in ab initio quantum nonadiabatic molecular dynamics.
  • The method provides a more accurate and efficient approach for simulating systems with strong nonadiabatic effects.
  • The implementation within the AIMS-MOLPRO package facilitates its application in computational chemistry research.