CPC G06F 17/11 (2013.01) [G06N 10/60 (2022.01)] | 16 Claims |
1. A method, comprising:
selecting a first set of basis states from an ansatz space of a chemical system to define a first core space, wherein:
the ansatz space consists of a subset of basis states from a whole basis space of the chemical system that are sample-able from a single parameterized quantum circuit on a quantum computer system,
the whole basis space consists of every basis state to describe the chemical system,
basis states from the ansatz space are selected for the first set of basis states according to a first selection protocol to define the first core space for the chemical system;
computing, via an eigensolver, a first eigensolution for the chemical system from the first core space;
determining whether the first eigensolution converges;
in response to determining that the first eigensolution does not converge:
selecting a second set of basis states to define a second core space for the chemical system, wherein a first number of basis states selected for the first set of basis states are equal in number to a second number of basis states selected for the second set of basis states;
computing, via the eigensolver, a second eigensolution for the chemical system from the second core space; and
in response to the second eigensolution converging, outputting the second eigensolution for the chemical system.
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