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Title: Sub-system quantum dynamics using coupled cluster downfolding techniques

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/5.0008436· OSTI ID:1646832
 [1];  [1]
  1. BATTELLE (PACIFIC NW LAB)
+ Show Author Affiliations

In this paper, we discuss extending the sub-system embedding sub-algebra coupled cluster (SES-CC) formalism and the double unitary coupled cluster (DUCC) ansatz to the time domain. As we demonstrated in earlier studies, it is possible, using these formalisms, to calculate the energy of the entire system as an eigenvalue of downfolded/effective Hamiltonian in the active space, that is identifiable with the sub-system of the composite system. In these studies, we demonstrated that downfolded Hamiltonians integrate out Fermionic degrees of freedom that do not correspond to the physics encapsulated by the active space. We extend these results to the time-dependent Schrödinger equation, showing that a similar construct is possible to partition a system into a sub-system that varies slowly in time and a remaining subsystem that corresponds to fast oscillations. This time dependent formalism allows coupled cluster quantum dynamics to be extended to larger systems and for the formulation of novel quantum algorithms based on the quantum Lanczos approach, which have recently been considered in the literature.

Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1646832
Report Number(s):
PNNL-SA-152224
Journal Information:
Journal of Chemical Physics, Vol. 152, Issue 24
Country of Publication:
United States
Language:
English

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