Dissipative ground state preparation in ab initio electronic structure theory

Journal Article · Thu Nov 20 00:00:00 EST 2025 · npj Quantum Information

DOI:https://doi.org/10.1038/s41534-025-01124-8· OSTI ID:3009050

Li, Hao-En ^[1]; Zhan, Yongtao ^[2]; Lin, Lin ^[3]

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1. Tsinghua Univ., Beijing (China); University of California, Berkeley, CA (United States)
2. California Institute of Technology (CalTech), Pasadena, CA (United States)
3. University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Dissipative engineering is a powerful tool for quantum state preparation, and has drawn significant attention in quantum algorithms and quantum many-body physics in recent years. In this work, we introduce a novel approach using the Lindblad dynamics to efficiently prepare the ground state for general ab initio electronic structure problems on quantum computers, without variational parameters. These problems often involve Hamiltonians that lack geometric locality or sparsity structures, which we address by proposing two generic types of jump operators for the Lindblad dynamics. Type-I jump operators break the particle number symmetry and should be simulated in the Fock space. Type-II jump operators preserves the particle number symmetry and can be simulated more efficiently in the full configuration interaction space. For both types of jump operators, we prove that in a simplified Hartree-Fock framework, the spectral gap of our Lindbladian is lower bounded by a universal constant. For physical observables such as energy and reduced density matrices, the convergence rate of our Lindblad dynamics with Type-I jump operators remains universal, while the convergence rate with Type-II jump operators only depends on coarse grained information such as the number of orbitals and the number of electrons. To validate our approach, we employ a Monte Carlo trajectory-based algorithm for simulating the Lindblad dynamics for full ab initio Hamiltonians, demonstrating its effectiveness on molecular systems amenable to exact wavefunction treatment.

• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: National Natural Science Foundation of China; Simons Investigator in Mathematics; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
• Grant/Contract Number: AC02-05CH11231; SC0025572
• OSTI ID: 3009050
• Journal Information: npj Quantum Information, Journal Name: npj Quantum Information Journal Issue: 1 Vol. 11; ISSN 2056-6387
• Publisher: Nature Partner Journals
• Country of Publication: United States
• Language: English

Related Subjects

Quantum chemistry
Quantum simulation