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State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry.

Ruhee D'Cunha1, Matthew Otten2, Matthew R Hermes1

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State preparation for quantum algorithms is key for quantum chemistry. Direct initialization (DI) is efficient for small fragments, while quantum phase estimation (QPE) suits larger ones, optimizing quantum chemical calculations.

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Area of Science:

  • Quantum Computing
  • Quantum Chemistry
  • Computational Science

Background:

  • Accurate state preparation is vital for quantum algorithms in quantum chemistry.
  • The localized active space-unitary coupled cluster (LAS-UCC) algorithm uses fragment-based wave functions for quantum computation.

Purpose of the Study:

  • To compare quantum phase estimation (QPE) and direct initialization (DI) for state preparation in the LAS-UCC algorithm.
  • To analyze the resource requirements and efficiency of QPE and DI across different chemical systems.

Main Methods:

  • Implemented and evaluated QPE and DI for state preparation on fragment-based wave functions.
  • Tested methods on a model system (hydrogen molecules), transbutadiene C-C bond breaking, and a bimetallic spin ladder.
  • Analyzed the influence of QPE parameters (ancilla qubits, Trotter steps) on state preparation accuracy and resource usage.

Main Results:

  • A trade-off was observed: DI is resource-efficient for smaller fragments, while QPE is more efficient for larger fragments.
  • Resource estimates demonstrate the advantages of system fragmentation for state preparation.
  • The choice of method depends on fragment size and desired accuracy.

Conclusions:

  • Fragmentation strategies significantly benefit state preparation for quantum chemical calculations.
  • QPE and DI offer complementary approaches for preparing multireference wave functions on quantum computers.
  • Findings support the application of these methods for realistic chemical simulations using quantum circuits.