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Michal Krompiec

Publications and source records attributed to Michal Krompiec.

15 recordsLinked to original sources

Quantum Randomized Subspace Iteration

Resolving degenerate quantum eigenspaces - including topologically ordered ground states and frustrated magnets - requires preparing high-fidelity states that span every direction of the target manifold. Existing variational and projective algorithms do not naturally cover a multi-dimensional degenerate subspace without sequential orthogonality constraints. We introduce the quantum randomized subspace iteration (QRSI), a fully parallel construction that conjugates the Hamiltonian by independent random unitaries across as many branches as the degeneracy g, then invokes any chosen eigenstate-preparation primitive on each branch. The target subspace is identified from the resulting ensemble via standard subspace estimation, either classically through the coefficient matrix or on hardware through Gram-matrix measurements. We prove that the construction spans the full eigenspace almost surely and preserves the spectral gap exactly on every branch. For practical use, we show that these guarantees hold whenever the random rotations satisfy an anti-concentration condition over the degenerate manifold, substantially weaker than full Haar randomness. We demonstrate QRSI on the toric code, recovering all four topological ground states, and on random Hamiltonians with planted degeneracies.

quant-ph

A unified quantum computing quantum Monte Carlo framework through structured state preparation

We extend Quantum Computing Quantum Monte Carlo (QCQMC) beyond ground-state energy estimation by systematically constructing the quantum circuits used for state preparation. Replacing the original Variational Quantum Eigensolver (VQE) prescription with task-adapted unitaries, we show that QCQMC can address excited-state spectra via Variational Fast Forwarding and the Variational Unitary Matrix Product Operator (VUMPO), combinatorial optimization via a symmetry-preserving VQE ansatz, and finite-temperature observables via Haar-random unitaries. Benchmarks on molecular, condensed-matter, nuclear-structure, and graph-optimization problems demostrate that the QMC diffusion step consistently improves the energy accuracy of the underlying state-preparation method across all tested domains. For weakly correlated systems, VUMPO achieves near-exact energies with significantly shallower circuits by offloading optimization to a classical tensor-network pre-training step, while for strongly correlated systems, the QMC correction becomes essential. We further provide a proof-of-concept demonstration that Haar-random basis state preparation within QCQMC yields finite-temperature estimates from pure-state dynamics.

quant-ph

Progressive Binarization - Pauli Correlation Encoding: a Continuation Method for Constrained Optimization

Pauli Correlation Encoding (PCE) reduces the qubit requirements of quantum optimization by embedding the problem variables into the expectation values of Pauli observables, so that the number of qubits can be much smaller than the number of variables. PCE has not yet been studied for constrained optimization. We extend it to constrained combinatorial problems, using the budget-constrained MinCut as a case study, and show that the standard formulation fails to reliably enforce the constraint: feasibility hinges on the binarization of the encoded variables, which depends sensitively on hyperparameters that are hard to tune and do not transfer across instances. To address this, we introduce Progressive-Binarization PCE (PB-PCE), an adaptive continuation scheme that progressively increases the binarization parameter while re-optimizing the circuit from the previous solution, driving the variables towards the binary domain. PB-PCE attains near-complete constraint satisfaction (88--100\%) and smaller cut sizes than standard PCE, with a number of stages (10--20) essentially independent of problem size, solving instances of up to 300 variables with only 9-qubit circuits.

quant-ph

Large-scale portfolio optimization using Pauli Correlation Encoding

Portfolio optimization is a cornerstone of financial decision-making, traditionally relying on classical algorithms to balance risk and return. Recent advances in quantum computing offer a promising alternative, leveraging quantum algorithms to efficiently explore complex solution spaces and potentially outperform classical methods in high-dimensional settings. However, conventional quantum approaches typically assume a one-to-one correspondence between qubits and variables (e.g. financial assets), which severely limits the applicability of gate-based quantum systems due to current hardware constraints. As a result, only quantum annealing-like methods have been used in realistic scenarios. In this work, we show how a gate-based variational quantum algorithm can be applied to a real-world portfolio optimization problem by assigning multiple variables per qubit. Specifically, we address a problem involving over 250 variables, where the market graph representing a real stock market is iteratively partitioned into sub-portfolios of highly correlated assets. This approach enables improved scalability compared to traditional variational methods and opens new possibilities for quantum-enhanced financial applications.

quant-ph

Study of nuclear magnetic resonance spectra with the multi-modal multi-level quantum complex exponential least squares algorithm

We present a novel application of the multi-modal, multi-level quantum complex exponential least squares (MM-QCELS) algorithm, a state-of-the-art, early fault-tolerant quantum phase estimation (QPE) technique, to the simulation and analysis of nuclear magnetic resonance (NMR) of spin systems. By leveraging the robustness and precision of MM-QCELS, we demonstrate enhanced phase resolution in quantum simulations of spin dynamics, also in systems with complex coupling topologies. Our approach enables accurate extraction of spectral features with up to an order of magnitude fewer evaluations of the time series signal in comparison with the conventional Fourier transform, making a significant step toward scalable quantum simulations of NMR Hamiltonians. This work bridges an advanced quantum algorithm design with a practical spectroscopic application, offering a promising new approach for a quantum-based chemical analysis.

quant-ph

A simple method for seniority-zero quantum state preparation

Quantum Phase Estimation (QPE), the quantum algorithm for estimating eigenvalues of a given Hermitian matrix and preparing its eigenvectors, is considered the most promising approach to finding the ground states and their energies of electronic systems using a quantum computer. It requires, however, to be warm--started from an initial state with sufficiently high overlap with the ground state. For strongly-correlated states, where QPE is expected to have advantage over classical methods, preparation of such initial states requires deep quantum circuits and/or expensive hybrid quantum-classical optimization. It is well-known that orbital-optimized paired Coupled Cluster Doubles (oo-pCCD) method can describe the static correlation features of many strongly correlated singlet states. We show that pCCD and its unitary counterpart, UpCCD, become equivalent in the limit of small amplitudes or if the number of large amplitudes is below 5. We demonstrate that substituting leading oo-pCCD amplitudes into the UpCCD Ansatz allows to prepare high-fidelity singlet states for models of multiple-bond dissociation in ethene, ethyne and dinitrogen, as well as for 1D Hubbard models at half-filling, with very shallow circuits. We envisage our method to be of general use for approximate preparation of singlet states for Quantum Phase Estimation and related algorithms.

quant-ph

Scaling Portfolio Diversification with Quantum Circuit Cutting Techniques

Quantum Approximate Optimization Algorithms (QAOA) have demonstrated a strong potential in addressing graph-based optimization problems. However, the execution of large-scale quantum circuits remains constrained by the limitations of current quantum hardware. In this work, we introduce QuantCut, an automatic framework for circuit cutting that enables efficient execution of large quantum circuits by decomposing entangling two-qubit gates into manageable sub-circuits. Specifically, we focus on gate-cutting techniques. We apply QuantCut to a 71-qubit QAOA circuit ansatz for portfolio diversification in the S&P 500 stock market, aiming to maximize asset diversification. Our approach iteratively optimizes the expectation value while leveraging circuit-cutting strategies to reduce the qubit register size. To validate our framework, we first conduct experiments on a toy model using quantum noise simulations for the Max-Cut problem, analyzing performance improvements with an increasing number of layers. Subsequently, we extend our methodology to a real-world financial optimization scenario, showing competitive results. The results suggest that QuantCut effectively facilitates large-scale quantum computations with circuit-cutting technologies.

quant-ph

Simulation of Atomic Layer Deposition with a Quantum Computer

In this work, we present the study of an atomic layer deposition (ALD) of zirconium by means of a quantum computation on an emulator representing the features of an architecture based on qubits implemented on carbon nanotubes. ALD process control is key in several technological applications such as spintronics, catalysis and renewable energy storage. We first derive a large ab-initio model of the precursor molecule approaching the infinite hydroxylated silicon (100) surface. In particular, we optimize geometry in three configurations: reactants, transition state and products. Subsequently, we derive an effective small cluster model for each state. Atomic valence active space (AVAS) transformation is then performed on these small clusters, leading to an effective qubit Hamiltonian, which is solved using the Variational Quantum Eigensolver (VQE) algorithm. We study the convergence of the reaction activation barrier with respect to the active space size and benchmark quantum calculations on a noiseless emulator and on an emulator representing a carbon nanotube qubit architecture, including an appropriate noise model and post-selection error mitigation. These calculations reveal an excellent agreement between the two emulation modes. Our VQE calculations provide the multi-configurational corrections to the single determinant DFT and HF states and pave the way for the routine quantum calculations of ALD reactions.

quant-ph

Measuring Correlation and Entanglement between Molecular Orbitals on a Trapped-Ion Quantum Computer

Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here we use the Quantinuum H1-1 trapped-ion quantum computer to calculate von Neumann entropies which quantify the orbital correlation and entanglement in a strongly correlated molecular system relevant to lithium-ion batteries (vinylene carbonate interacting with an O$_2$ molecule). As shown in previous works, fermionic superselection rules decrease correlations and reduce measurement overheads for constructing orbital reduced density matrices. Taking into account superselection rules we further reduce the number of measurements by finding commuting sets of Pauli operators. Using low overhead noise reduction techniques we calculate von Neumann entropies in excellent agreement with noiseless benchmarks, indicating that correlations and entanglement between molecular orbitals can be accurately estimated from a quantum computation. Our results show that the one-orbital entanglement vanishes unless opposite-spin open shell configurations are present in the wavefunction.

quant-ph

Quantum hardware calculations of the activation and dissociation of nitrogen on iron clusters and surfaces

Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have limitations in accuracy, especially for complex materials. Quantum computing advancements offer promise for precise ab-initio methods. We introduce a hybrid quantum-classical workflow to model chemical reactions on surfaces, demonstrated on nitrogen activation and dissociation on small Fe clusters and an iron surface. We decoupled key electronic structures using CASSCF, translated them into qubits, and estimated energies with quantum and classical simulations, showing potential for quantum computing in catalysis research as technology scales up.

physics.chem-ph

Quantum Computed Green's Functions using a Cumulant Expansion of the Lanczos Method

In this paper, we present a quantum computational method to calculate the many-body Green's function matrix in a spin orbital basis. We apply our approach to finite-sized fermionic Hubbard models and related impurity models within Dynamical Mean Field Theory, and demonstrate the calculation of Green's functions on Quantinuum's H1-1 trapped-ion quantum computer. Our approach involves a cumulant expansion of the Lanczos method, using Hamiltonian moments as measurable expectation values. This bypasses the need for a large overhead in the number of measurements due to repeated applications of the variational quantum eigensolver (VQE), and instead measures the expectation value of the moments with one set of measurement circuits. From the measured moments, the tridiagonalised Hamiltonian matrix can be computed, which in turn yields the Green's function via continued fractions. While we use a variational algorithm to prepare the ground state in this work, we note that the modularity of our implementation allows for other (non-variational) approaches to be used for the ground state.

cond-mat.str-el

Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer

Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction (ORR) within fuel cells. Consequently, the development of novel catalysts and a profound understanding of the underlying reactions have become of paramount importance. The complex nature of the ORR potential energy landscape and the presence of strong electronic correlations present challenges to atomistic modelling using classical computers. This scenario opens new avenues for the implementation of novel quantum computing workflows to address these molecular systems. Here, we present a pioneering study that combines classical and quantum computational approaches to investigate the ORR on pure platinum and platinum/cobalt surfaces. Our research demonstrates, for the first time, the feasibility of implementing this workflow on the H1-series trapped-ion quantum computer and identify the challenges of the quantum chemistry modelling of this reaction. The results highlight the involvement of strongly correlated species in the cobalt-containing catalyst, suggesting their potential as ideal candidates for showcasing quantum advantage in future applications.

quant-ph

Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing

Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing materials are urgently needed to battle climate change. To drive their development, quantum computing is applied to the problem of CO$_2$ adsorption in Al-fumarate Metal-Organic Frameworks. Fragmentation strategies based on Density Matrix Embedding Theory are applied, using a variational quantum algorithm as a fragment solver, along with active space selection to minimise qubit number. By investigating different fragmentation strategies and solvers, we propose a methodology to apply quantum computing to Al-fumarate interacting with a CO$_2$ molecule, demonstrating the feasibility of treating a complex porous system as a concrete application of quantum computing. Our work paves the way for the use of quantum computing techniques in the quest of sorbents optimisation for more efficient carbon capture and conversion applications.

quant-ph

Strongly Contracted N-Electron Valence State Perturbation Theory Using Reduced Density Matrices from a Quantum Computer

We introduce QRDM-NEVPT2: a hybrid quantum-classical implementation of strongly-contracted N-electron Valence State $2^{nd}$-order Perturbation Theory (SC-NEVPT2), in which the Complete Active Space Configuration Interaction (CASCI) step, capturing static correlation effects, is replaced by a simulation performed on a quantum computer. Subsequently, n-particle Reduced Density Matrices (n-RDMs) measured on a quantum device are used directly in a classical SC-NEVPT2 calculation, which recovers remaining dynamic electron correlation effects approximately. We also discuss the use of the cumulant expansion to approximate the whole 4-RDM matrix or only its zeros. In addition to noiseless state-vector quantum simulations, we demonstrate, for the first time, a hybrid quantum-classical multi-reference perturbation theory calculation, with the quantum part performed on a quantum computer.

quant-ph

Quantum Computational Quantification of Protein-Ligand Interactions

We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the Variational Quantum Eigensolver (VQE) approach for finding molecular electronic ground states. A series of $β$-secretase (BACE1) inhibitors is rank-ordered using binding energy differences calculated on the latest superconducting transmon (IBM) and trapped-ion (Honeywell) Noisy Intermediate Scale Quantum (NISQ) devices. This is the first application of real quantum computers to the calculation of protein-ligand binding energies. The results shed light on hardware and software requirements which would enable the application of NISQ algorithms in drug design.

quant-ph