Towards a Larger Molecular Simulation on the Quantum Computer: Up to 28 Qubits Systems Accelerated by Point Group Symmetry

• URL: http://arxiv.org/abs/2109.02110v2
• Date: Sun, 8 May 2022 10:30:20 GMT
• Title: Towards a Larger Molecular Simulation on the Quantum Computer: Up to 28 Qubits Systems Accelerated by Point Group Symmetry
• Authors: Changsu Cao, Jiaqi Hu, Wengang Zhang, Xusheng Xu, Dechin Chen, Fan Yu, Jun Li, Hanshi Hu, Dingshun Lv, Man-Hong Yung
• Abstract summary: A quantum-classical hybrid optimization scheme known as the variational quantum eigensolver(VQE) is preferred for noisy intermediate-scale quantum devices. In this work, we employ the point group symmetry to reduce the number of operators in constructing ansatz so as to achieve a more compact quantum circuit. A significant reduction of up to 82% of the operator numbers is reached on C2H4, which enables the largest molecule ever numerically simulated by VQE-UCC.
• Score: 8.078983761447118
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum algorithms. A quantum-classical hybrid optimization scheme known as the variational quantum eigensolver(VQE) is preferred for noisy intermediate-scale quantum devices. However, the circuit depth becomes one of the bottlenecks of its application to large molecules of more than 20 qubits. In this work, we employ the point group symmetry to reduce the number of operators in constructing ansatz so as to achieve a more compact quantum circuit. We illustrate this methodology with a series of molecules ranging from LiH(12 qubits) to C2H4(28 qubits). A significant reduction of up to 82% of the operator numbers is reached on C2H4, which enables the largest molecule ever numerically simulated by VQE-UCC to the best of our knowledge. This also shed light into the further work of this direction to construct even shallower ansatz with enough expressive power and simulate even larger scale system.

Related papers

• Quantum-Chiplet: A Novel Python-Based Efficient and Scalable Design Methodology for Quantum Circuit Verification and Implementation [5.727672509269657]
  We propose a new quantum representation (QPR) to facilitate the analysis of massively parallel quantum computation. For the verification of quantum circuits, we introduce Quantum-Chiplet, a hierarchical quantum behavior modeling methodology. A quantum amplitude estimation example demonstrates that this method significantly improves the design process, with more than 10x speed-up compared to IBM Qiskit at 14 qubits.
  arXiv  Detail & Related papers  (2025-03-13T05:12:41Z)
• Efficient Hamiltonian Simulation: A Utility Scale Perspective for Covalent Inhibitor Reactivity Prediction [0.25111276334134786]
  Quantum computing applications in the noisy intermediate-scale quantum (NISQ) era require algorithms that can generate shallower circuits feasible for today's quantum systems. This is particularly challenging for quantum chemistry applications due to the inherent complexity of molecular systems. We demonstrate a systematic circuit reduction approach for scaling to larger active spaces, while maintaining sufficient accuracy for molecular reactivity predictions using the Quantum-Centric Data-Driven R&D framework.
  arXiv  Detail & Related papers  (2024-12-20T11:25:01Z)
• Entropy-driven entanglement forging [0.0]
  We show how entropy-driven entanglement forging can be used to adjust quantum simulations to the limitations of noisy intermediate-scale quantum devices. Our findings indicate that our method, entropy-driven entanglement forging, can be used to adjust quantum simulations to the limitations of noisy intermediate-scale quantum devices.
  arXiv  Detail & Related papers  (2024-09-06T16:54:41Z)
• Non-unitary Coupled Cluster Enabled by Mid-circuit Measurements on Quantum Computers [37.69303106863453]
  We propose a state preparation method based on coupled cluster (CC) theory, which is a pillar of quantum chemistry on classical computers. Our approach leads to a reduction of the classical computation overhead, and the number of CNOT and T gates by 28% and 57% on average.
  arXiv  Detail & Related papers  (2024-06-17T14:10:10Z)
• Parallel Quantum Computing Simulations via Quantum Accelerator Platform Virtualization [44.99833362998488]
  We present a model for parallelizing simulation of quantum circuit executions. The model can take advantage of its backend-agnostic features, enabling parallel quantum circuit execution over any target backend.
  arXiv  Detail & Related papers  (2024-06-05T17:16:07Z)
• Chemistry Beyond Exact Solutions on a Quantum-Centric Supercomputer [2.562863293556441]
  A universal quantum computer can be used as a simulator capable of predicting properties of diverse quantum systems. Electronic structure problems in chemistry offer practical use cases around the hundredqubit mark. For pre-fault-tolerant quantum processors, the large number of measurements to estimate molecular energies leads to prohibitive runtimes.
  arXiv  Detail & Related papers  (2024-05-08T14:08:07Z)
• Simulating electronic structure on bosonic quantum computers [34.84696943963362]
  We propose an approach to map the electronic Hamiltonian into a qumode bosonic problem that can be solved on bosonic quantum devices. This work establishes a new pathway for simulating many-fermion systems, highlighting the potential of hybrid qubit-qumode quantum devices.
  arXiv  Detail & Related papers  (2024-04-16T02:04:11Z)
• Benchmarking digital quantum simulations above hundreds of qubits using quantum critical dynamics [42.29248343585333]
  We benchmark quantum hardware and error mitigation techniques on up to 133 qubits. We show reliable control up to a two-qubit gate depth of 28, featuring a maximum of 1396 two-qubit gates. Results are transferable to applications such as Hamiltonian simulation, variational algorithms, optimization, or quantum machine learning.
  arXiv  Detail & Related papers  (2024-04-11T18:00:05Z)
• Iterative Qubit Coupled Cluster using only Clifford circuits [36.136619420474766]
  An ideal state preparation protocol can be characterized by being easily generated classically. We propose a method that meets these requirements by introducing a variant of the iterative qubit coupled cluster (iQCC) We demonstrate the algorithm's correctness in ground-state simulations and extend our study to complex systems like the titanium-based compound Ti(C5H5)(CH3)3 with a (20, 20) active space.
  arXiv  Detail & Related papers  (2022-11-18T20:31:10Z)
• Differentiable matrix product states for simulating variational quantum computational chemistry [6.954927515599816]
  We propose a parallelizable classical simulator for variational quantum eigensolver(VQE) Our simulator seamlessly integrates the quantum circuit evolution into the classical auto-differentiation framework. As applications, we use our simulator to study commonly used small molecules such as HF, LiH and H$$O, as well as larger molecules CO$$, BeH$ and H$_4$ with up to $40$ qubits.
  arXiv  Detail & Related papers  (2022-11-15T08:36:26Z)
• Localized Quantum Chemistry on Quantum Computers [0.6649973446180738]
  Quantum chemistry calculations are typically limited by the computation cost that scales exponentially with the size of the system. We present a quantum algorithm that combines a localization of multireference wave functions of chemical systems with quantum phase estimation.
  arXiv  Detail & Related papers  (2022-03-03T20:52:22Z)
• Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers [10.26362298019201]
  We numerically test the method for the hydrogenation reaction of C6H8 and the equilibrium geometry of the C18 molecule, with basis sets up to cc-pVDZ. Our work implies the possibility of solving industrial chemical problems on near-term quantum devices.
  arXiv  Detail & Related papers  (2021-09-16T15:44:38Z)
• 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)
• An Algebraic Quantum Circuit Compression Algorithm for Hamiltonian Simulation [55.41644538483948]
  Current generation noisy intermediate-scale quantum (NISQ) computers are severely limited in chip size and error rates. We derive localized circuit transformations to efficiently compress quantum circuits for simulation of certain spin Hamiltonians known as free fermions. The proposed numerical circuit compression algorithm behaves backward stable and scales cubically in the number of spins enabling circuit synthesis beyond $mathcalO(103)$ spins.
  arXiv  Detail & Related papers  (2021-08-06T19:38:03Z)
• Strong quantum computational advantage using a superconducting quantum processor [33.030717006448526]
  We develop a two-dimensional programmable superconducting quantum processor, textitZuchongzhi, composed of 66 functional qubits in a tunable coupling architecture. Our work establishes an unambiguous quantum computational advantage that is infeasible classical computation in a reasonable amount of time.
  arXiv  Detail & Related papers  (2021-06-28T14:06:07Z)
• Optimizing Electronic Structure Simulations on a Trapped-ion Quantum Computer using Problem Decomposition [41.760443413408915]
  We experimentally demonstrate an end-to-end pipeline that focuses on minimizing quantum resources while maintaining accuracy. Using density matrix embedding theory as a problem decomposition technique, and an ion-trap quantum computer, we simulate a ring of 10 hydrogen atoms without freezing any electrons. Our experimental results are an early demonstration of the potential for problem decomposition to accurately simulate large molecules on quantum hardware.
  arXiv  Detail & Related papers  (2021-02-14T01:47:52Z)

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.