arXiv subjects

Iskandar Sitdikov

Publications and source records attributed to Iskandar Sitdikov.

6 recordsLinked to original sources

arXiv2025

Quantum resources in resource management systems

Quantum computing resources are increasingly being incorporated into high-performance computing (HPC) environments as co-processors for hybrid workloads. To support this paradigm, quantum devices must be treated as schedulable first-class resources within existing HPC infrastructure. This enables consistent workload management, unified resource visibility, and support for hybrid quantum-classical job execution models. This paper presents a reference architecture and implementation for the integration of quantum computing resources, both on-premises and cloud-hosted into HPC centers via standard workload managers. We introduce a Slurm plugin designed to abstract and control quantum backends, enabling seamless resource scheduling, minimizing queue duplication, and supporting job co-scheduling with classical compute nodes. The architecture supports heterogeneous quantum resources and can be extended to any workload (and container) management systems.

quant-ph↗

arXiv2025

Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer

A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached this size, deep circuits and large number of measurements lead to prohibitive runtimes for quantum computers in isolation. Here, we demonstrate the use of classical distributed computing to offload all but an intrinsically quantum component of a workflow for electronic structure simulations. Using a Heron superconducting processor and the supercomputer Fugaku, we simulate the ground-state dissociation of N$_2$ and the [2Fe-2S] and [4Fe-4S] clusters, with circuits up to 77 qubits and 10,570 gates. The proposed algorithm processes quantum samples to produce upper bounds for the ground-state energy and sparse approximations to the ground-state wavefunctions. Our results suggest that, for current error rates, a quantum-centric supercomputing architecture can tackle challenging chemistry problems beyond sizes amenable to exact diagonalization.

quant-ph↗

arXiv2024

Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory

Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly suited to these computational platforms: they combine high-level calculations on active regions of a molecule with low-level calculations on the surrounding environment, thereby avoiding expensive high-level full-molecule calculations and allowing to distribute computational cost across multiple and heterogeneous computing units. Here, we present the first density matrix embedding theory (DMET) simulations performed in combination with the sample-based quantum diagonalization (SQD) method. We employ the DMET-SQD formalism to compute the ground-state energy of a ring of 18 hydrogen atoms, and the relative energies of the chair, half-chair, twist-boat, and boat conformers of cyclohexane. The full-molecule 41- and 89-qubit simulations are decomposed into 27- and 32-qubit active-region simulations, that we carry out on the ibm_cleveland device, obtaining results in agreement with reference classical methods. Our DMET-SQD calculations mark a tangible progress in the size of active regions that can be accurately tackled by near-term quantum computers, and are an early demonstration of the potential for quantum-centric simulations to accurately treat the electronic structure of large molecules, with the ultimate goal of tackling systems such as peptides and proteins.

quant-ph↗

arXiv2024

Accurate quantum-centric simulations of supramolecular interactions

We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic interactions, respectively, with a sample-based quantum diagonalization (SQD) approach. Our simulations on quantum processors, using 27- and 36-qubit circuits, are in remarkable agreement with classical methods, deviating from complete active space configuration interaction (CASCI) and coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) within 1 kcal/mol in the equilibrium regions of the PES. Finally, we test the capacity limits of the quantum methods for capturing hydrophobic interactions with an experiment on 54 qubits. These results mark significant progress in the application of quantum computing to chemical problems, paving the way for more accurate modeling of noncovalent interactions in complex systems critical to the biological, chemical and pharmaceutical sciences.

quant-ph↗

arXiv2024

Machine Learning for Practical Quantum Error Mitigation

Quantum computers progress toward outperforming classical supercomputers, but quantum errors remain their primary obstacle. The key to overcoming errors on near-term devices has emerged through the field of quantum error mitigation, enabling improved accuracy at the cost of additional run time. Here, through experiments on state-of-the-art quantum computers using up to 100 qubits, we demonstrate that without sacrificing accuracy machine learning for quantum error mitigation (ML-QEM) drastically reduces the cost of mitigation. We benchmark ML-QEM using a variety of machine learning models -- linear regression, random forests, multi-layer perceptrons, and graph neural networks -- on diverse classes of quantum circuits, over increasingly complex device-noise profiles, under interpolation and extrapolation, and in both numerics and experiments. These tests employ the popular digital zero-noise extrapolation method as an added reference. Finally, we propose a path toward scalable mitigation by using ML-QEM to mimic traditional mitigation methods with superior runtime efficiency. Our results show that classical machine learning can extend the reach and practicality of quantum error mitigation by reducing its overheads and highlight its broader potential for practical quantum computations.

quant-ph↗

arXiv2022

Physics-Informed Machine Learning for Modeling Turbulence in Supernovae

Turbulence plays an important role in astrophysical phenomena, including core-collapse supernovae (CCSN), but current simulations must rely on subgrid models since direct numerical simulation (DNS) is too expensive. Unfortunately, existing subgrid models are not sufficiently accurate. Recently, Machine Learning (ML) has shown an impressive predictive capability for calculating turbulence closure. We have developed a physics-informed convolutional neural network (CNN) to preserve the realizability condition of Reynolds stress that is necessary for accurate turbulent pressure prediction. The applicability of the ML subgrid model is tested here for magnetohydrodynamic (MHD) turbulence in both the stationary and dynamic regimes. Our future goal is to utilize this ML methodology (available on GitHub) in the CCSN framework to investigate the effects of accurately-modeled turbulence on the explosion of these stars.

physics.comp-ph↗