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Dario Picozzi

Publications and source records attributed to Dario Picozzi.

7 recordsLinked to original sources

The information geometry of large language models is shared, learned, and controllable

Large language models learn similar behaviours, yet it remains unclear what structure they share or how to change one behaviour without disturbing others. The Fisher-Rao geometry of next-token probabilities connects these questions: behaviour determines this geometry up to output-preserving symmetries, whereas activation geometry depends on coordinates. Across transformer, state-space and recurrent models, output geometries agree more strongly than activation geometries, and shared geometry supports semantic-category transfer. Agreement with human word choices increases with predictive accuracy, scale and training, and improves further after model-only calibration. Token probabilities and read-out geometry jointly predict the spectrum and its effective dimension. Controlled language assignments show that geometry follows the language law across architectures. Pretraining corpus statistics predict held-out fact acquisition without recalibration, while randomised experiments show that deeper evidence substantially delays acquisition across every tested architecture and evidence construction. Finally, the geometry prescribes minimum-disturbance local interventions, predicts their relative cost, and supports reusable control: updates learned on donor prompts transfer to unseen prompts while better preserving behaviour on reference prompts than Euclidean control. The same geometric correction improves steering, editing, attribution, dictionary learning and fine-tuning.

cs.LG

A hardware-efficient variational ansatz with an exact diagonal metric for real- and imaginary-time evolution and Haar sampling

Variational quantum algorithms depend on the geometry of their parametrised circuits: metric-aware optimisation and time evolution require the Fubini-Study metric, which has hitherto demanded costly auxiliary measurements and ill-conditioned inversions. This work introduces a hardware-efficient $n$-qubit ansatz, which parametrises states by a binary tree and whose Fubini-Study pullback metric is diagonal in closed form. Quantum natural gradient on the tree parameters, variational imaginary- and real-time evolution, and exact unitary-invariant (Haar) sampling on a symmetry sector run with no auxiliary metric circuits or matrix inversion. When the target state is supported on a subspace of $k$ computational-basis states, the redundant tree parameters carry a gauge freedom a pruning compiler converts into circuits whose two-qubit count provably grows linearly in $k$; a variant reaches near-optimal $O(nk/\log n)$ scaling with the closed-form metric intact. On electronic-structure calculations for small molecules and half-filled Hubbard quench dynamics, the method reaches reference-level accuracy with one to three orders of magnitude fewer two-qubit gates than leading alternatives. Interchangeable constructions (a Schur-transform dressing or internal reparameterisations) make the ansatz exactly spin-adapted, with fixed total spin at every parameter and no penalty terms. The bare ansatz is an exactly controllable, well-conditioned and barren-plateau-free primitive for preparing and sampling sector states: on its own, it is classically simulable in $k$ (a boundary proved for a general class of sector-sparse ans\"atze); composed with a classically hard dressing, it yields molecular ground states, sector-Haar benchmarking, thermal correlators, and exact effective Hamiltonians trained from energy measurements alone, with the composed circuit carrying the potential for quantum advantage.

quant-ph

Periodic Symmetry-Adapted Encoding: Qubit Reduction in Crystalline Electronic Structure

We introduce periodic symmetry-adapted encoding (SAE) for qubit-efficient simulations of crystalline materials, extending the molecular SAE framework developed in earlier work to periodic systems. The method constructs a Gamma-point supercell active-space Hamiltonian from k-point Hartree-Fock data and identifies independent Boolean symmetry generators arising from spin parity, crystal translations, and point-group operations. Each generator removes one qubit while preserving the Hamiltonian spectrum in the target symmetry sector. The inclusion of crystal translations increases the maximum number of independent generators, and hence the number of removable qubits, from five in molecular SAE to eight in periodic SAE. Across ten crystals spanning cubic, hexagonal, trigonal, and tetragonal structures, the method removes four to eight qubits. In CsCl, all eight generators are realised, reducing CAS(6,7) from 14 qubits to 6. Complete-spectrum comparisons verify target-sector isospectrality, while noiseless UCCSD-VQE reaches the fixed-particle FCI energies throughout the suite. The resulting circuits reduce unoptimised logical CNOT counts by up to 99.7% relative to the full Jordan-Wigner encoding. The method is implemented in the open-source QuantumSymmetry package.

quant-ph

Symmetry-adapted qubit encoding with complete active space and Bravyi--Kitaev mapping for quantum chemistry on a quantum computer

We present a symmetry-adapted qubit encoding with complete active space (SAE-CAS) for quantum chemistry on fault-tolerant and near-term quantum processors. Building on exact-symmetry encodings, we extend symmetry-adapted mappings to approximate $Z$-symmetries corresponding to frozen-core and virtual orbitals, thereby reducing qubit requirements without significant loss of accuracy. We derive the mapping from the second-quantised Hamiltonian to active-space qubit Hamiltonians, prove its equivalence to the canonical CAS Hamiltonian with frozen-core and virtual-orbital projection, and integrate it with point-group and spin-parity symmetry encodings via affine Clifford transformations to maximise qubit reduction while preserving the target symmetry sector. The same framework also accommodates the Bravyi--Kitaev mapping, yielding an SAE-CAS-BK variant that is unitarily equivalent to SAE-CAS. Numerical benchmarking on nine small molecules using UCCSD and a hardware-efficient shifted-circular-alternating (HE-SCA) ansatz shows that SAE-CAS reduces qubit counts and Pauli-operator weight, yields shallower circuits with fewer parameters, and often accelerates VQE convergence; with HE-SCA it consistently reaches CAS reference energies in cases where JW-CAS does not converge within the tested budgets. We provide an open-source implementation in the Python package QuantumSymmetry. SAE-CAS offers a route to resource-efficient molecular simulations on fault-tolerant and near-term quantum processors.

quant-ph

Electron-molecule scattering via R-matrix variational algorithms on a quantum computer

Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted yet encounter significant scaling challenges in treating more complex systems. In this work we present a quantum computational approach that utilises the variational quantum eigensolver (VQE) and variations thereof to overcome these limitations. We explore a number of methods, including the use of number projection operators and simultaneous optimisation. We demonstrate the feasibility of our method on a model problem of electron scattering from the hydrogen molecule, with numerical results obtained using a noiseless classical simulator. We recover the full spectrum of the Hamiltonian within a chosen symmetry sector. Moreover, the optimal circuit parameters directly encode the R-matrix boundary amplitudes needed for subsequent scattering computations. To our knowledge, this is the first application of quantum algorithms to electron--molecule scattering, and specifically the first formulation of the R-matrix inner-region problem on a quantum computer.

quant-ph

Pascal's pyramid and number projection operators for quantum computation

The pursuit of quantum advantage in simulating many-body quantum systems on quantum computers has gained momentum with advancements in quantum hardware. This work focuses on leveraging the symmetry properties of these systems, particularly particle number conservation. We investigate the qubit objects corresponding to number projection operators in the standard Jordan-Wigner fermion-to-qubit mapping, and prove a number of their properties. This reveals connections between these operators and the generalised binomial coefficients originally introduced by Kravchuk in his research on orthogonal polynomials. The generalized binomial coefficients are visualized in a Pascal's pyramid structure.

quant-ph

The Variational Quantum Eigensolver: a review of methods and best practices

The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are constrained in their accuracy due to the computational limits. The VQE may be used to model complex wavefunctions in polynomial time, making it one of the most promising near-term applications for quantum computing. Finding a path to navigate the relevant literature has rapidly become an overwhelming task, with many methods promising to improve different parts of the algorithm. Despite strong theoretical underpinnings suggesting excellent scaling of individual VQE components, studies have pointed out that their various pre-factors could be too large to reach a quantum computing advantage over conventional methods. This review aims to provide an overview of the progress that has been made on the different parts of the algorithm. All the different components of the algorithm are reviewed in detail including representation of Hamiltonians and wavefunctions on a quantum computer, the optimization process, the post-processing mitigation of errors, and best practices are suggested. We identify four main areas of future research:(1) optimal measurement schemes for reduction of circuit repetitions; (2) large scale parallelization across many quantum computers;(3) ways to overcome the potential appearance of vanishing gradients in the optimization process, and how the number of iterations required for the optimization scales with system size; (4) the extent to which VQE suffers for quantum noise, and whether this noise can be mitigated. The answers to these open research questions will determine the routes for the VQE to achieve quantum advantage as the quantum computing hardware scales up and as the noise levels are reduced.

quant-ph