quantum chemistry software teams

Abstract: Estimating the expectation value of an observable $O$ for a quantum state evolved under a general, possibly non-unitary, operator $A$ is a fundamental task in quantum simulation, chemistry, and variational algorithms. Existing linear-combination-of-unitaries (LCU) approaches implement $A$ on hardware, requiring ancilla qubits, controlled unitaries and, in randomized variants, fresh circuit executions for every Monte Carlo sample. These costs are prohibitive on NISQ and early fault-tolerant devices. We propose HERMES (Hardware-Efficient Reusable Measurements for Estimating LCU-based expectation valueS), which moves the processing of $A$ entirely to the classical domain. Expanding $A$ and $O$ in the Pauli basis and sampling pairs of Pauli terms classically, HERMES rewrites $μ= \mathrm{Tr}(OAρA^{\dagger})/\mathrm{Tr}(AρA^{\dagger})$ as a ratio of weighted sums of Pauli expectation values on the unmodified state $ρ$, with no ancillas, controlled unitaries, or quantum implementation of $A$. A two-level measurement reduction scheme (Pauli deduplication and commuting-group partitioning) bounds the number of distinct measurement settings independently of the sample count, unlike randomized LCU methods whose circuit executions grow linearly with it. On ground-state energy estimation of $\mathrm{H}_2$ and $\mathrm{LiH}$ via imaginary-time evolution, HERMES matches or beats Pauli single-ancilla LCU baseline using shallow circuits with no two-qubit gates beyond state preparation under qubit-wise commuting grouping. It is also more robust to noise and completes a noisy $\mathrm{LiH}$ simulation infeasible for the baseline, at the cost of classical overhead growing with the number of Pauli terms in $A$.

Abstract: Pure-state consistency problems naturally lead to quantum proof systems in which a single pure witness must satisfy many acceptance constraints. The corresponding class $\mathsf{PureSuperQMA}$ was previously known to lie between $\mathsf{QMA}$ and $\mathsf{QMA}(2)$, and Kamminga and Rudolph (ITCS'26) conjectured that both containments are strict. In this paper, we prove the following surprising complexity collapses $$ \mathsf{QMA} = \mathsf{PureSuperQMA} = \mathsf{PureSuperQMA}(\text{exp}) = \mathsf{BellPureSymQMA}(\text{poly}) $$ Here $\mathsf{PureSuperQMA}(\text{exp})$ allows exponentially many checks which are uniformly indexed and efficiently generated, while requiring an inverse-polynomial violation margin and an inverse-polynomial fraction of violated checks for the NO cases. $\mathsf{BellPureSymQMA}(\text{poly})$ is a related model that requires the prover to give the verifier polynomially many copies of a pure state, which the verifier measures separately with logarithmic output length for each local measurement, before processing the outcomes jointly. The main technical ingredient is a dimension-free stability bound for symmetric tensor states. Our simulations use polynomially many witness registers and combine a random-pair SWAP test with a permutation-invariant lift of the original verification procedure. The key step is to show that, on the symmetric subspace, the extremal verification value is close to that of some tensor-power witness with dimension-independent error. Applying this argument to the two verification models yields both simulations. As a consequence, exact $k$-local pure-state consistency is $\mathsf{QMA}$-complete for every fixed $k\ge2$, and so are the corresponding exact bosonic and fermionic pure $N$-representability problems.