Exploring pathways towards quantum advantage in quantum chemistry: the case of a molecule with half-Möbius topology

• URL: http://arxiv.org/abs/2603.08696v2
• Date: Fri, 13 Mar 2026 20:05:47 GMT
• Title: Exploring pathways towards quantum advantage in quantum chemistry: the case of a molecule with half-Möbius topology
• Abstract summary: We report quantum chemistry calculations performed on superconducting quantum processors for a molecule exhibiting the half-Mbius electronic topology.<n>Using SqDRIFT, a randomized sample-based Krylov quantum diagonalization algorithm, we achieve reliable quantum simulations on active spaces corresponding to 36 orbitals (72 qubits) and extend previous studies up to 50 orbitals (100 qubits)
• Score: 30.163028966064545
• License: http://creativecommons.org/licenses/by-sa/4.0/
• Abstract: We report quantum chemistry calculations performed on superconducting quantum processors for a molecule exhibiting the half-Möbius electronic topology originally introduced by Rončević et al. Using SqDRIFT, a randomized sample-based Krylov quantum diagonalization algorithm, we achieve reliable quantum simulations on active spaces corresponding to 36 orbitals (72 qubits) and extend previous studies up to 50 orbitals (100 qubits). We demonstrate that a systematic increase of active space sizes, which has a concrete impact on the accuracy of the electronic structure description, is achievable with state-of-the-art quantum processors, thus offering a promising path towards practically relevant quantum-assisted electronic-structure calculations.

Related papers

• Revealing the non-classicality of a molecular nanomagnet [41.99844472131922]
  Molecular nanomagnets are compounds characterized by a high-spin magnetic core that is protected by organic regimes.<n>They have recently gained attention as potential quantum information carriers in solid-state quantum computing platforms.<n>We address the quantumness of molecular nanomagnets using a recently formulated criterion.
  arXiv  Detail & Related papers  (2026-01-19T08:44:41Z)
• Quantum simulation of actinide chemistry: towards scalable algorithms on trapped ion quantum computers [0.0]
  This paper compares the method of quantum computed moments (QCM) with a single-ancilla version of quantum phase estimation (QPE)<n>We derive electronic structure descriptions from a series of representative chemical models and compute the energetics from quantum experiments on Quantinuum's H-series ion trap devices using up to 19 qubits.
  arXiv  Detail & Related papers  (2025-10-29T16:42:24Z)
• Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization [0.0]
  The simulation of molecular electronic structure is an important application of quantum devices. We extend the sample-based quantum diagonalization (SQD) algorithm to determine low-lying molecular excited states.
  arXiv  Detail & Related papers  (2024-11-01T09:33:08Z)
• Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer [2.562863293556441]
  A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems around the hundred-qubit mark.<n>Here, we demonstrate the use of classical distributed computing to offload all but an intrinsically quantum component of a workflow for electronic structure simulations.<n>Our results suggest that, for current error rates, a quantum-centric supercomputing architecture can tackle challenging chemistry problems beyond sizes amenable to exact diagonalization.
  arXiv  Detail & Related papers  (2024-05-08T14:08:07Z)
• Jellybean quantum dots in silicon for qubit coupling and on-chip quantum chemistry [0.6818394664182874]
  Small size and excellent integrability of silicon metal-oxide-semiconductor (SiMOS) quantum dot spin qubits make them an attractive system for mass-manufacturable, scaled-up quantum processors. This paper investigates the charge and spin characteristics of an elongated quantum dot for the prospects of acting as a qubit-qubit coupler.
  arXiv  Detail & Related papers  (2022-08-08T12:24:46Z)
• A perspective on the current state-of-the-art of quantum computing for drug discovery applications [43.55994393060723]
  Quantum computing promises to shift the computational capabilities in many areas of chemical research by bringing into reach currently impossible calculations. We briefly summarize and compare the scaling properties of state-of-the-art quantum algorithms. We provide novel estimates of the quantum computational cost of simulating progressively larger embedding regions of a pharmaceutically relevant covalent protein-drug complex.
  arXiv  Detail & Related papers  (2022-06-01T15:05:04Z)
• Recompilation-enhanced simulation of electron-phonon dynamics on IBM Quantum computers [62.997667081978825]
  We consider the absolute resource cost for gate-based quantum simulation of small electron-phonon systems. We perform experiments on IBM quantum hardware for both weak and strong electron-phonon coupling. Despite significant device noise, through the use of approximate circuit recompilation we obtain electron-phonon dynamics on current quantum computers comparable to exact diagonalisation.
  arXiv  Detail & Related papers  (2022-02-16T19:00:00Z)
• Efficient criteria of quantumness for a large system of qubits [58.720142291102135]
  We discuss the dimensionless combinations of basic parameters of large, partially quantum coherent systems. Based on analytical and numerical calculations, we suggest one such number for a system of qubits undergoing adiabatic evolution.
  arXiv  Detail & Related papers  (2021-08-30T23:50:05Z)
• Information Scrambling in Computationally Complex Quantum Circuits [56.22772134614514]
  We experimentally investigate the dynamics of quantum scrambling on a 53-qubit quantum processor. We show that while operator spreading is captured by an efficient classical model, operator entanglement requires exponentially scaled computational resources to simulate.
  arXiv  Detail & Related papers  (2021-01-21T22:18:49Z)
• Quantum Phases of Matter on a 256-Atom Programmable Quantum Simulator [41.74498230885008]
  We demonstrate a programmable quantum simulator based on deterministically prepared two-dimensional arrays of neutral atoms. We benchmark the system by creating and characterizing high-fidelity antiferromagnetically ordered states. We then create and study several new quantum phases that arise from the interplay between interactions and coherent laser excitation.
  arXiv  Detail & Related papers  (2020-12-22T19:00:04Z)
• Quantum computation of silicon electronic band structure [0.0]
  We show that unprecedented methods used in quantum chemistry, designed to simulate molecules on quantum processors, can be extended to calculate properties of periodic solids. In particular, we present minimal depth circuits implementing the variational quantum eigensolver algorithm and successfully use it to compute the band structure of silicon on a quantum machine for the first time.
  arXiv  Detail & Related papers  (2020-06-06T07:45:06Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.