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Evgeny Epifanovsky

Publications and source records attributed to Evgeny Epifanovsky.

13 recordsLinked to original sources

SAR and InSAR Change Detection with Quantum Generative Models

Change detection in synthetic aperture radar (SAR) and interferometric synthetic aperture radar (InSAR) underpins disaster response, infrastructure monitoring and land-use enforcement. Detection is limited by the background estimator, which conventionally forms a conditional expectation directly from observed pixel statistics and degrades where those statistics are sparse, including the regime produced by the heavy-tailed marginals of sub-meter-resolution radars. In this work, we integrate state-of-the-art satellite imagery with quantum machine learning on IonQ trapped-ion-based quantum processors. By replacing the empirical conditional with a quantum circuit Born machine (QCBM)-sampled generative model in Copula space, we substantially improve change detection on sparse real-world images. On Capella Space satellite image acquisitions, the generative estimator matches conventional methods when the observed statistics are adequate, and substantially outperforms them when they are not. Executing the trained model on IonQ trapped-ion based hardware reproduces the results of the ideal and noisy simulations and demonstrates up to par, or even better, performance with the classical state-of-the-art methods. For a SAR dataset of an airport, QPU circuit evaluations for both training and inference achieved a maximized filtered F1 score of 0.32, compared with 0.16 and 0.24 for the two classical baselines. For an InSAR dataset of a volcanic lava flow, all three methods reached a maximum filtered F1 of approximately 0.66. These experiments demonstrate the feasibility of executing a QCBM-based background estimator on trapped-ion hardware. We further demonstrate that the QCBM method successfully extends to interferometric coherence data, achieving performance comparable to classical approaches.

quant-ph

Observation of gravity-like signatures in holographic codes on a quantum computer

The unification of quantum mechanics and general relativity remains one of the major open problems of theoretical physics. The Anti-de Sitter/Conformal Field Theory (AdS/CFT) correspondence provides a valuable theoretical framework for this effort via a holographic duality between a theory of quantum gravity in asymptotically AdS spacetime and a conformal quantum field theory on the lower-dimensional boundary. Here, we implement a toy model of this duality called the HaPPY code, a quantum error-correcting code in the form of a tensor network with hyperbolic entanglement patterns, on a trapped-ion quantum computer. We present the first experimental confirmation of the Faulkner-Lewkowycz-Maldacena formula in this model - a key test of the holographic correspondence. We then enrich it with non-stabilizerness, or magic, and observe entropic precursors expected of emergent gravity. Finally, we present and measure a code construction whose entropic behavior is reminiscent of a highly quantum wormhole. Our experiments illustrate how quantum computers can serve as testbeds for modeling the emergence of spacetime.

quant-ph

Protein folding on a 64 qubit trapped-ion hardware via counterdiabatic quantum optimization

We report the largest trapped-ion hardware demonstration of lattice protein-folding optimization to date, using bias-field digitized counterdiabatic quantum optimization (BF-DCQO) on a fully connected 64-qubit Barium development system similar to the forthcoming IonQ Tempo line. Six peptide sequences with 14-16 amino-acid residues are encoded using a coarse-grained tetrahedral lattice model, yielding higher-order spin-glass Hamiltonians with long-range interactions involving up to five-body terms and mapped to 46-61 qubits. The resulting instances are demanding for near-term quantum hardware because low-energy configurations must satisfy backbone-geometry constraints while optimizing dense residue-contact interactions. BF-DCQO uses a non-variational bias-feedback mechanism, where low-energy samples from each round define longitudinal fields that guide subsequent quantum evolutions. Across the studied instances, BF-DCQO shifts raw sampled energy distributions toward lower energies than uniform random sampling, with the strongest improvements appearing in residue-contact variables. To preserve this signal, we introduce a consensus-based post-processing pipeline that combines quantum-learned contact information with feasible backbone geometries. The resulting hybrid workflow reaches the classical reference energy in multiple instances and improves over the corresponding random-seeded pipeline. These results show that BF-DCQO can generate structured samples for dense protein-folding Hamiltonians at previously unexplored trapped-ion scales.

quant-ph

Measuring what matters: A scalable framework for application-level quantum benchmarking

As quantum computing systems continue to mature, there is an increasing need for benchmarking methodologies that capture performance in terms of meaningful, application-level metrics. In this work, we present a scalable framework for application-level quantum benchmarking that is designed to support internal system evaluation and cross-platform comparison across technology providers. Our framework is guided by a set of core principles, including measurability, simplicity, scalability, and extensibility. We present 13 benchmark families that reflect realistic workloads across multiple domains. This enables the systematic evaluation of the quality of solutions, the total execution time, total used energy, as well as Time-to-Solution. The benchmarks are designed to be reproducible, interpretable across stakeholder groups, and adaptable to evolving system capabilities. The framework aims to bridge the gap between low-level performance metrics and real-world value, providing a unified approach to assessing quantum systems. The resulting benchmarks support development and validation and contribute to the foundation of industry-wide benchmarking standards.

quant-ph

A Non-Variational Quantum Approach to the Job Shop Scheduling Problem

Quantum heuristics offer a potential advantage for combinatorial optimization but are constrained by near-term hardware limitations. We introduce Iterative-QAOA, a variant of QAOA designed to mitigate these constraints. The algorithm combines a non-variational, shallow-depth circuit approach using fixed-parameter schedules with an iterative warm-starting process. We benchmark the algorithm on Just-in-Time Job Shop Scheduling Problem (JIT-JSSP) instances on IonQ Forte Generation QPUs, representing some of the largest such problems ever executed on quantum hardware. We compare the performance of the algorithm against both the Variational Quantum Imaginary Time Evolution (VarQITE) algorithm and the non-variational Linear Ramp (LR) QAOA algorithm. We find that Iterative-QAOA robustly converges to find optimal solutions as well as high-quality, near-optimal solutions for all problem instances evaluated. We evaluate the algorithm on larger problem instances up to 97 qubits using tensor network simulations. The scaling behavior of the algorithm indicates potential for solving industrial-scale problems on fault-tolerant quantum computers.

quant-ph

Molecular Properties in Quantum-Classical Auxiliary-Field Quantum Monte Carlo: Correlated Sampling with Application to Accurate Nuclear Forces

We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochastic electronic structure methods typically encounter prohibitive statistical noise when computing gradients via finite differences. To address this, our approach maximizes correlation between nearby geometries by synchronizing random number streams, aligning orbitals, using deterministic integral decompositions, and employing a consistent set of classical shadow measurements defined at a single reference geometry. Crucially, reusing this single, reference-defined shadow ensemble eliminates the need for additional quantum measurements at displaced geometries. Together, these methodological choices substantially reduce statistical variance in computed forces. We validate the method across hydrogen chains, confirming accuracy throughout varying correlation regimes, and demonstrate significant improvements over single-reference methods in force evaluations for N$_2$ and stretched linear H$_4$, particularly in strongly correlated regions where conventional coupled cluster approaches qualitatively fail. Orbital-optimized trial wave functions further boost accuracy for demanding cases such as stretched CO$_2$, without increasing quantum resource requirements. Finally, we apply our methodology to the MEA-CO$_2$ carbon capture reaction, employing quantum information metrics for active space selection and matchgate shadows for efficient overlap evaluations, establishing QC-AFQMC as a robust framework for exploring complex reaction pathways.

quant-ph

Quantum-Classical Auxiliary Field Quantum Monte Carlo with Matchgate Shadows on Trapped Ion Quantum Computers

We demonstrate an end-to-end workflow to model chemical reaction barriers with the quantum-classical auxiliary field quantum Monte Carlo (QC-AFQMC) algorithm with quantum tomography using matchgate shadows. The workflow operates within an accelerated quantum supercomputing environment with the IonQ Forte quantum computer and NVIDIA GPUs on Amazon Web Services. We present several algorithmic innovations and an efficient GPU-accelerated execution, which achieves a several orders of magnitude speedup over the state-of-the-art implementation of QC-AFQMC. We apply the algorithm to simulate the oxidative addition step of the nickel-catalyzed Suzuki-Miyaura reaction using 24 qubits of IonQ Forte with 16 qubits used to represent the trial state, plus 8 additional ancilla qubits for error mitigation, resulting in the largest QC-AFQMC with matchgate shadow experiments ever performed on quantum hardware. We achieve a $9\times$ speedup in collecting matchgate circuit measurements, and our distributed-parallel post-processing implementation attains a $656\times$ time-to-solution improvement over the prior state-of-the-art. Chemical reaction barriers for the model reaction evaluated with active-space QC-AFQMC are within the uncertainty interval of $\pm4$ kcal/mol from the reference CCSD(T) result when matchgates are sampled on the ideal simulator and within 10 kcal/mol from reference when measured on QPU. This work marks a step towards practical quantum chemistry simulations on quantum devices while identifying several opportunities for further development.

quant-ph

A New Hybrid Quantum-Classical Algorithm for Solving the Unit Commitment Problem

Solving problems related to planning and operations of large-scale power systems is challenging on classical computers due to their inherent nature as mixed-integer and nonlinear problems. Quantum computing provides new avenues to approach these problems. We develop a hybrid quantum-classical algorithm for the Unit Commitment (UC) problem in power systems which aims at minimizing the total cost while optimally allocating generating units to meet the hourly demand of the power loads. The hybrid algorithm combines a variational quantum algorithm (VQA) with a classical Bender's type heuristic. The resulting algorithm computes approximate solutions to UC in three stages: i) a collection of UC vectors capable meeting the power demand with lowest possible operating costs is generated based on VQA; ii) a classical sequential least squares programming (SLSQP) routine is leveraged to find the optimal power level corresponding to a predetermined number of candidate vectors; iii) in the last stage, the approximate solution of UC along with generating units power level combination is given. To demonstrate the effectiveness of the presented method, three different systems with 3 generating units, 10 generating units, and 26 generating units were tested for different time periods. In addition, convergence of the hybrid quantum-classical algorithm for select time periods is proven out on IonQ's Forte system.

quant-ph

Simulating the flight gate assignment problem on a trapped ion quantum computer

We study the flight gate assignment problem on IonQ's Aria trapped ion quantum computer using the variational quantum eigensolver. Utilizing the conditional value at risk as an aggregation function, we demonstrate that current trapped ion quantum hardware is able to obtain good solutions for this combinatorial optimization problem with high probability. In particular, we run the full variational quantum eigensolver for small instances and we perform inference runs for larger systems, demonstrating that current and near-future quantum hardware is suitable for addressing combinatorial optimization problems.

quant-ph

Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit

In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our algorithm achieves a 1-2 orders of magnitude speedup compared to conventional GPW algorithms. Since our algorithm is well-suited for simulations with large basis sets, we applied it to 12 hybrid density functionals with pseudopotentials and a large uncontracted basis set to assess their performance on band gaps of 25 simple solids near the basis set limit. The largest calculation performed in this work involves 16 electrons and 350 basis functions in the unit cell utilizing a 6x6x6 k-mesh. With 20-27\% exact exchange, global hybrid functionals (B3LYP, PBE0, revPBE0, B97-3, SCAN0) perform similarly with a root-mean-square-deviation (RMSD) of 0.61-0.77 eV while other global hybrid functionals such as M06-2X (2.02 eV) and MN15 (1.05 eV) show higher RMSD due to their increased fraction of exact exchange. A short-range hybrid functional, HSE achieves a similar RMSD (0.76 eV) but shows a noticeable underestimation of band gaps due to the complete lack of long-range exchange. We found that two combinatorially optimized range-separated hybrid functionals, $ω$B97X-rV (3.94 eV) and $ω$B97M-rV (3.40 eV), and the two other range separated hybrid functionals, CAM-B3LYP (2.41 eV) and CAM-QTP01 (4.16 eV), significantly overestimate the band gap because of their high fraction of long-range exact exchange. Given the failure of $ω$B97X-rV and $ω$B97M-rV, we have yet to find a density functional that offers consistent performance for both molecules and solids. Our algorithm development and density functional assessment will serve as a stepping stone towards developing more accurate hybrid functionals and applying them to practical applications.

physics.chem-ph

Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors

Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based simulations over a variety of solids. In this work, we report a GTO-based implementation for solids, and apply it to address the basis set convergence issue. We employ a simple strategy to generate large uncontracted (unc) GTO basis sets, that we call the unc-def2-GTH sets. These basis sets exhibit systematic improvement towards the basis set limit as well as good transferability based on application to a total of 43 simple semiconductors. Most notably, we found the BSIE of unc-def2-QZVP-GTH to be smaller than 0.7 m$E_h$ per atom in total energies and 20 meV in band gaps for all systems considered here. Using unc-def2-QZVP-GTH, we report band gap benchmarks of a combinatorially designed meta generalized gradient functional (mGGA), B97M-rV, and show that B97M-rV performs similarly (a root-mean-square-deviation (RMSD) of 1.18 eV) to other modern mGGA functionals, M06-L (1.26 eV), MN15-L (1.29 eV), and SCAN (1.20 eV). This represents a clear improvement over older pure functionals such as LDA (1.71 eV) and PBE (1.49 eV) though all these mGGAs are still far from being quantitatively accurate. We also provide several cautionary notes on the use of our uncontracted bases and on future research on GTO basis set development for solids.

physics.chem-ph

Analytic energy gradients for variational two-electron reduced-density matrix methods within the density-fitting approximation

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the two-electron repulsion integrals. The DF approximation significantly reduces the computational cost of v2RDM-CASSCF gradient evaluation, in terms of both the number of floating-point operations and memory requirements, enabling geometry optimizations on much larger chemical systems than could previously be considered at the this level of theory [E. Maradzike et al., J. Chem. Theory Comput., 2017, 13, 4113-4122]. The efficacy of v2RDM-CASSCF for computing equilibrium geometries and harmonic vibrational frequencies is assessed using a set of 25 small closed- and open-shell molecules. Equilibrium bond lengths from v2RDM-CASSCF differ from those obtained from configuration-interaction-driven CASSCF (CI-CASSCF) by 0.62 pm and 0.05 pm, depending on whether the optimal reduced-density matrices from v2RDM-CASSCF satisfy two-particle N-representability conditions (PQG) or PQG plus partial three-particle conditions (PQG+T2), respectively. Harmonic vibrational frequencies, which are obtained by finite differences of v2RDM-CASSCF analytic energy gradients, similarly demonstrate that quantitative agreement between v2RDM- and CI-CASSCF requires the consideration of partial three-particle N-representability conditions. Lastly, optimized geometries are obtained for the lowest-energy singlet and triplet states of the linear polyacene series up to dodecacene (C50H28), in which case the active space is comprised of 50 electrons in 50 orbitals. The v2RDM-CASSCF singlet-triplet energy gap extrapolated to an infinitely-long linear acene molecule is found to be 7.8 kcal/mol

physics.chem-ph

Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients

For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These energies and forces should be immediately useful for surface hopping dynamics, which are natural within an adiabatic framework. The resulting code has been implemented within the Q-Chem software and preliminary results suggest that the additional cost of including SOC within the singles-singles block is not large.

physics.chem-ph