| CPC G06N 10/00 (2019.01) | 20 Claims |
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1. A computing device comprising:
a processor configured to simulate a quantum device at least in part by:
receiving a single-particle Hamiltonian matrix that describes an initial Hamiltonian operator, wherein the initial Hamiltonian operator models a plurality of quantum device hardware components of the quantum device;
based at least in part on the single-particle Hamiltonian matrix, estimating a reduced density matrix associated with a first quantum device hardware component of the plurality of quantum device hardware components;
estimating a plurality of eigenvectors and a corresponding plurality of eigenvalues of the reduced density matrix;
generating a transformed Hamiltonian matrix associated with the first quantum device hardware component, wherein:
generating the includes transformed Hamiltonian matrix transforming the single-particle Hamiltonian matrix into a natural-orbital basis of the first quantum device hardware component such that the transformed Hamiltonian matrix has a reduced dimensionality relative to the single-particle Hamiltonian matrix;
the natural-orbital basis is spanned by a subset of the plurality of eigenvectors of the reduced density matrix; and
the eigenvectors included in the subset respectively have a predetermined number of largest eigenvalues among the corresponding plurality of eigenvalues of the reduced density matrix, or have respective eigenvalues with magnitudes above an eigenvalue magnitude threshold;
generating an estimated solution to a Schrödinger equation that includes the transformed Hamiltonian matrix; and
outputting the estimated solution to one or more additional computing processes.
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