Gaussian Boson Sampling is a popular method for experimental demonstrations of quantum advantage, but many subtleties remain in fully understanding its theoretical underpinnings. An important component in the theoretical arguments for approximate average-case hardness of sampling is anticoncentration, which is a second-moment property of the output probabilities. In Gaussian Boson Sampling these are given by hafnians of generalized circular orthogonal ensemble matrices. In a companion work [arXiv:2312.08433], we develop a graph-theoretic method to study these moments and use it to identify a transition in anticoncentration. In this work, we find a recursive expression for the second moment using these graph-theoretic techniques. While we have not been able to solve this recursion by hand, we are able to solve it numerically exactly, which we do up to Fock sector $2n = 80$ . We further derive new analytical results about the second moment. These results allow us to pinpoint the transition in anticoncentration and furthermore yield the expected linear cross-entropy benchmarking score for an ideal (error-free) device.Gaussian Boson Sampling is a popular method for experimental demonstrations of quantum advantage, but many subtleties remain in fully understanding its theoretical underpinnings. An important component in the theoretical arguments for approximate average-case hardness of sampling is anticoncentration, which is a second-moment property of the output probabilities. In Gaussian Boson Sampling these are given by hafnians of generalized circular orthogonal ensemble matrices. In a companion work [arXiv:2312.08433], we develop a graph-theoretic method to study these moments and use it to identify a transition in anticoncentration. In this work, we find a recursive expression for the second moment using these graph-theoretic techniques. While we have not been able to solve this recursion by hand, we are able to solve it numerically exactly, which we do up to Fock sector $2n = 80$. We further derive new analytical results about the second moment. These results allow us to pinpoint the transition in anticoncentration and furthermore yield the expected linear cross-entropy benchmarking score for an ideal (error-free) device.

arXiv:2403.13878Mar 20, 20240 citations

Analytic nuclear forces and molecular properties from full configuration

Robert E. Thomas, Daniel Opalka, Catherine Overy +3 more

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where suffi ciently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation. C 2015 AIPUnbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where suffi ciently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation. C 2015 AIP

Jan 1, 20160 citations

Moment expansion and eigenvalues

W. Götze

Lettere al nuovo cimento della societa italiana di fisica/Lettere al nuovo cimentoJun 1, 19737 citations

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

Robert E. Thomas, Daniel Opalka, Catherine Overy +3 more

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.

arXiv:1507.05503The Journal of Chemical PhysicsAug 5, 201529 citations

Avoidance of singularities in moments expansions: a numerical study

Jay D. Mancini, William J. Massano, Janice D. Prie +1 more

Physics Letters ADec 1, 19958 citations

2n = 80

. We further derive new analytical results about the second moment. These results allow us to pinpoint the transition in anticoncentration and furthermore yield the expected linear cross-entropy benchmarking score for an ideal (error-free) device.