Efficient Ground State Estimation Using Generalized Hund's Rule

• URL: http://arxiv.org/abs/2404.03268v1
• Date: Thu, 4 Apr 2024 07:45:04 GMT
• Title: Efficient Ground State Estimation Using Generalized Hund's Rule
• Authors: Leo Chiang, Ching-Jui Lai,
• Abstract summary: Quantum computers offer a promising approach to simulate the ground state of molecules. The limited number of available qubits on current devices poses a challenge for simulation. This paper investigates the feasibility of reducing the qubit usage of molecular simulation by examining specific fermionic states.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Quantum computers offer a promising approach to simulate the ground state of molecules, which is crucial for understanding molecular properties and chemical reactions. However, the limited number of available qubits on current devices poses a challenge for simulation. This paper investigates the feasibility of reducing the qubit usage of molecular simulation by examining specific fermionic states according to Hund's rule. We introduced a new framework based on qubit efficiency encoding. Based on this framework, the Hamiltonian is restricted to the Hund subspace. Compared to only concerned particle conservation, the proposed method can reduce $N$ qubit usage for an $M$ orbitals and $N$ electrons molecule when $M\gg N$. Additionally, when using the STO-3G basis sets, the simulations of the $15$ molecules with given molecular geometry by the proposed method are close to the full configuration interaction. The absolute difference is at most $0.121\%$. Meanwhile, predictions from potential energy surfaces using the proposed method have an absolute difference at most $4.1\%$.

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