arXiv subjects

Jaiganesh G

Publications and source records attributed to Jaiganesh G.

6 recordsLinked to original sources

arXiv2026

An Analytically Trained Variational Surrogate for Quantum Phase Estimation on NISQ Hardware

Quantum Phase Estimation (QPE) is a foundational algorithm for molecular ground-state energy estimation, but its deep circuit requirements make direct hardware execution impractical on Noisy Intermediate-Scale Quantum (NISQ) devices. We present an analytically grounded variational surrogate framework in which a shallow Variational Quantum Circuit (VQC) is trained to reproduce the QPE measurement distribution without any quantum circuit simulation. The training target is computed entirely classically via the Dirichlet kernel, evaluated directly from the Full Configuration Interaction (FCI) ground-state energy, the ancilla qubit count, and the time evolution parameter, eliminating the exponentially scaling simulation bottleneck of prior surrogate approaches. We apply this framework to the hydrogen molecule (H$_2$) with a symmetry-tapered Hamiltonian, conducting a four-stage experimental investigation on IBM Quantum hardware. Stage 1 compares linear and full entangler topologies for the $R_Y$-$R_Z$-$CZ$ ansatz, with and without XpXm Dynamical Decoupling (DD), across four distributional metrics (Hellinger distance, fidelity error, total variation distance, Jensen-Shannon divergence), identifying the linear entangler as optimal. Stage 2 varies VQC layers ($p=1$ to $5$) for the linear-entangler ansatz, identifying single-layer depth as optimal under hardware noise. Stage 3 applies this configuration to the reduced $R_Y$-$CZ$ ansatz, comparing ideal and noisy simulator-trained parameters. A supplementary noise analysis at $p \in \{8,64\}$ characterizes the depth-dependent interplay between circuit depth and DD effectiveness. The framework enables faithful QPE mimicry using a linearly scaling VQC, recovering the ground-state energy within the chemical accuracy threshold (1 kcal/mol), constituting a scalable, hardware-efficient paradigm for QPE-based molecular energy estimation on NISQ devices.

quant-ph↗

arXiv2026

Machine-Learned Compact Subspace Generation for Quantum Selected Configuration Interaction within Density Matrix Embedding Framework

Sample-based Quantum Diagonalization (SQD), an extension of Quantum Selected Configuration Interaction (QSCI), has emerged as a promising hybrid quantum-classical paradigm for computing molecular ground state energies. By leveraging quantum sampling instead of variational optimization, QSCI avoids barren plateaus and enables direct reconstruction of correlated electronic wavefunctions. However, existing configuration recovery techniques primarily enforce symmetry constraints without guaranteeing optimal selection of the most physically relevant configurations, often leading to unnecessarily large subspaces and increased classical diagonalization costs. In this work, we introduce a machine-learned compact subspace generation protocol based on Restricted Boltzmann Machines (RBMs), termed QSCI-RBM, and integrate it within the Density Matrix Embedding Theory (DMET) framework. The RBM is trained on quantum-sampled configurations to learn the underlying probability distribution of dominant determinants, enabling the targeted generation of high-probability configurations. We apply this framework to the simulation of a protein-ligand complex involving the inhibitor Carmofur bound to the SARS-CoV-2 main protease ($M^{\text{pro}}$). Our results demonstrate that DMET-QSCI-RBM achieves energies within the chemical accuracy threshold by accessing only approximately 4% of the configuration subspace. In contrast, standard DMET-SQD simulations failed to reach chemical accuracy while accessing up to 20% of the subspace, even as the chemical potential itself nearly converged. These findings highlight that RBM-assisted configuration generation produces significantly more compact subspaces while preserving physical accuracy, thereby reducing classical computational overhead and enabling the scalable quantum embedding simulation of complex biological systems.

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arXiv2026

Towards Chemically Accurate and Scalable Quantum Simulations on IQM Quantum Hardware: A Quantum-HPC Hybrid Approach

We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum Diagonalization (SQD) together with the Local Unitary Cluster Jastrow (LUCJ) ansatz to estimate ground-state energies for a set of benchmark molecules, including H$_2$, LiH, BeH$_2$, H$_2$O, and NH$_3$. In addition, we introduce a Linear-CNOT variant of the Unitary Coupled-Cluster Singles and Doubles (LCNot-UCCSD) ansatz within the SQD workflow, trading higher circuit depth for reduced classical preprocessing. A comparison between these ans\"atze is provided, clarifying their respective strengths, limitations, and suitability for near-term quantum hardware. We further explore potential energy landscapes through 1D scans for H$_2$ and HeH$^+$ using both STO-3G and 6-31G basis sets, and for LiH and BeH$_2$ in STO-3G. Extending beyond this, we demonstrate the experimental construction of a full 2D potential energy surface for the water molecule on quantum hardware, mapped over a 32 $\times$ 32 grid in bond length and bond angle. To move beyond small benchmark systems, we combine SQD(LUCJ) with Density Matrix Embedding Theory (DMET) to compute active-space energies for a set of ligand-like molecules, as well as the pharmacologically relevant amantadine system. Across all studies, the majority of quantum-computed energies agree with reference FCI results, as well as with DMET-CASCI energies for embedded systems, to within chemical accuracy for the chosen basis sets. These results demonstrate the reliability of sample-based diagonalization approaches and underscore the potential of hybrid embedding strategies for extending quantum simulations to increasingly complex molecular systems, while also highlighting their practicality on current IQM quantum hardware.

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arXiv2025

A Polylogarithmic-Time Quantum Algorithm for the Laplace Transform

We introduce a quantum algorithm to perform the Laplace transform on quantum computers. Already, the quantum Fourier transform (QFT) is the cornerstone of many quantum algorithms, but the Laplace transform or its discrete version has not seen any efficient implementation on quantum computers due to its dissipative nature and hence non-unitary dynamics. However, a recent work has shown an efficient implementation for certain cases on quantum computers using the Taylor series. Unlike previous work, our work provides a completely different algorithm for doing Laplace Transform using Quantum Eigenvalue Transformation and Lap-LCHS, very efficiently at points which form an arithmetic progression. Our algorithm can implement $N \times N$ discrete Laplace transform in gate complexity that grows as $O((log\,N)^3)$, ignoring the state preparation cost, where $N=2^n$ and $n$ is the number of qubits, which is a superpolynomial speedup in number of gates over the best classical counterpart that has complexity $O(N\cdot log\,N)$ for the same cases. Also, the circuit width grows as $O(log\,N)$. Quantum Laplace Transform (QLT) may enable new Quantum algorithms for cases like solving differential equations in the Laplace domain, developing an inverse Laplace transform algorithm on quantum computers, imaginary time evolution in the resolvent domain for calculating ground state energy, and spectral estimation of non-Hermitian matrices.

quant-ph↗

arXiv2025

Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions

Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE) represents a leading hybrid quantum-classical paradigm for addressing this challenge; however, its widespread realization is limited by noise and the restricted scalability of current quantum hardware. Achieving efficient simulations on Noisy Intermediate-Scale Quantum (NISQ) devices and forthcoming Fault-Tolerant Application-Scalable Quantum (FASQ) systems demands a detailed understanding of how computational resources scale with molecular complexity and fermion-to-qubit encodings. In this study, resource requirements for VQE implementations employing the Unitary Coupled Cluster Singles and Doubles (UCCSD) ansatz are systematically analyzed. The molecular Hamiltonian is formulated in second quantization and mapped to qubit operators through the Jordan-Wigner (JW), Bravyi-Kitaev (BK), and Parity (Pa) transformations. Hamiltonian reduction strategies, including $\mathbb{Z}_2$ tapering and frozen-core approximations, are examined to assess their effect on quantum resource scaling. The analysis reveals that appropriate transformations, when combined with symmetry-based reductions, can substantially reduce qubit counts by up to $\approx 50\%$ and quantum gate counts by up to $\approx 27.5\times$ and Hamiltonian Pauli string counts by up to $\approx 2.75\times$, relative to the corresponding unreduced Hamiltonian representations within the same active-space configuration for the representative set of molecular systems under study. These findings provide practical circuit-level insights for executing chemically relevant simulations on NISQ hardware, while establishing physical-resource baselines that may inform future logical-level analyses targeting FASQ systems.

quant-ph↗

arXiv2025

Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework

The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these limitations; however, their practical deployment on existing quantum computers requires strategies that both reduce problem size and mitigate hardware noise. In this work, we investigate ground-state energy calculations of ligand-like molecules using Sample-based Quantum Diagonalization (SQD) within the Density Matrix Embedding Theory (DMET) framework, focusing on low-symmetry systems with diverse bonding motifs that exhibit subsystem-dependent variations in fragment-environment entanglement. These entanglement-based variations directly influence bath orbital construction, impurity sizes, and the structure of the embedded Hamiltonians, posing nontrivial challenges for both embedding and quantum sampling. By combining DMET fragmentation with SQD-based construction of reduced configuration spaces through quantum sampling and iterative configuration recovery, we perform quantum simulations on IBM's Eagle R3 (IBM Sherbrooke) and IBM's Heron R3 (IBM Boston) superconducting quantum hardware thereby, showing that the entanglement structure across embedding subsystems plays a central role in determining the efficiency and accuracy of the simulations. Despite these complexities, we show that the DMET-SQD framework yields ground-state energies in strong agreement with DMET-FCI benchmarks, achieving chemical accuracy (1 kcal/mol) across all systems studied. These results demonstrate that SQD-based quantum simulations can be robustly extended to low-symmetry, chemically realistic, industry relevant molecules, and highlight the importance of entanglement-aware embedding strategies for scalable quantum electronic structure calculations.

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