On The Study Of Partial Qubit Hamiltonian For Efficient Molecular Simulation Using Variational Quantum Eigensolvers
arXiv (Cornell University)(2023)
摘要
Quantum computing is being extensively used in quantum chemistry, especially
in simulating simple molecules and evaluating properties like the ground state
energy, dipole moment, etc. The transformation of a molecular Hamiltonian from
the fermionic space to the qubit space provides us with a series of Pauli
strings and the energy calculation involves the evaluation of the expectation
values of all these individual strings. This introduces a major bottleneck for
applications of VQEs in quantum chemistry. Unlike the fermionic Hamiltonian,
the terms in a qubit Hamiltonian are additive and the present paper exploits
this property to describe a new approach for extracting information from the
partial qubit Hamiltonian of simple molecules to design more efficient
variational quantum eigensolvers. In the partial (qubit) Hamiltonian approach
(PHA), the qubit Hamiltonian is studied term-by-term to understand their
relative contributions to the overall energy and a partial Hamiltonian is
constructed with fewer Pauli strings that can resolve the entire Hamiltonian.
With PHA, we can simulate molecules at a much lower computational cost with a
truncated Hamiltonian. Additionally, the outcomes of the measurements with PHA
quench the error due to noise introduced by the quantum circuits. We have also
demonstrated the application of PHA as an initialization technique, where the
simple partial Hamiltonian can be used to find a suitable initial state for a
more complex system. The results of this study have the potential to
demonstrate the potential advancement in the field of quantum computing and its
implementation in quantum chemistry.
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关键词
quantum-computing,VQAs,quantum-chemistry
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