A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive

• URL: http://arxiv.org/abs/2212.11405v1
• Date: Wed, 21 Dec 2022 23:15:17 GMT
• Title: A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive
• Authors: Aaron Fitzpatrick and Anton Nyk\"anen and N. Walter Talarico and Alessandro Lunghi and Sabrina Maniscalco and Guillermo Garc\'ia-P\'erez and Stefan Knecht
• Abstract summary: We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Assembled Ansatz Variational Eigensolver (ADAPTVQE) This framework is used for efficient quantum simulations of chemical systems on nearterm quantum computers.
• Score: 52.77024349608834
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term quantum computers. To this end, our ADAPT-VQE-SCF approach combines the idea of generating an ansatz with a small number of parameters, resulting in shallow-depth quantum circuits with a direct minimization of an energy expression which is correct to second order with respect to changes in the molecular orbital basis. Our numerical analysis, including calculations for the transition metal complex ferrocene (Fe$\rm (C_5H_5)_2$), indicates that convergence in the self-consistent orbital optimization loop can be reached without a considerable increase in the number of two-qubit gates in the quantum circuit by comparison to a VQE optimization in the initial molecular orbital basis. Moreover, the orbital optimization can be carried out simultaneously within each iteration of the ADAPT-VQE cycle. ADAPT-VQE-SCF thus allows us to implement a routine analogous to CASSCF, a cornerstone of state-of-the-art computational chemistry, in a hardware-efficient manner on near-term quantum computers. Hence, ADAPT-VQE-SCF paves the way towards a paradigm shift for quantitative quantum-chemistry simulations on quantum computers by requiring fewer qubits and opening up for the use of large and flexible atomic orbital basis sets in contrast to earlier methods that are predominantly based on the idea of full active spaces with minimal basis sets.

Related papers

• 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)
• Efficient DCQO Algorithm within the Impulse Regime for Portfolio Optimization [41.94295877935867]
  We propose a faster digital quantum algorithm for portfolio optimization using the digitized-counterdiabatic quantum optimization (DCQO) paradigm. Our approach notably reduces the circuit depth requirement of the algorithm and enhances the solution accuracy, making it suitable for current quantum processors. We experimentally demonstrate the advantages of our protocol using up to 20 qubits on an IonQ trapped-ion quantum computer.
  arXiv  Detail & Related papers  (2023-08-29T17:53:08Z)
• Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene [0.2624902795082451]
  Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined with a suitable ansatz. We employ several circuit optimization methods tailored for trapped-ion quantum devices to enhance the feasibility of intricate chemical simulations. These methods, when applied to a benzene molecule simulation, enabled the construction of an 8-qubit circuit with 69 two-qubit entangling operations.
  arXiv  Detail & Related papers  (2023-08-01T17:03:10Z)
• Decomposition of Matrix Product States into Shallow Quantum Circuits [62.5210028594015]
  tensor network (TN) algorithms can be mapped to parametrized quantum circuits (PQCs) We propose a new protocol for approximating TN states using realistic quantum circuits. Our results reveal one particular protocol, involving sequential growth and optimization of the quantum circuit, to outperform all other methods.
  arXiv  Detail & Related papers  (2022-09-01T17:08:41Z)
• Improving the Accuracy of Variational Quantum Eigensolvers With Fewer Qubits Using Orbital Optimization [5.266892492931388]
  Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as the Variational Quantum Eigensolver (VQE) have been limited to small molecules using minimal basis sets. We propose incorporating an orbital optimization scheme into quantum eigensolvers wherein a parameterized partial unitary transformation is applied to the basis functions set.
  arXiv  Detail & Related papers  (2022-08-30T17:50:23Z)
• Synergy Between Quantum Circuits and Tensor Networks: Short-cutting the Race to Practical Quantum Advantage [43.3054117987806]
  We introduce a scalable procedure for harnessing classical computing resources to provide pre-optimized initializations for quantum circuits. We show this method significantly improves the trainability and performance of PQCs on a variety of problems. By demonstrating a means of boosting limited quantum resources using classical computers, our approach illustrates the promise of this synergy between quantum and quantum-inspired models in quantum computing.
  arXiv  Detail & Related papers  (2022-08-29T15:24:03Z)
• Benchmarking adaptive variational quantum eigensolvers [63.277656713454284]
  We benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves. We find both methods provide good estimates of the energy and ground state. gradient-based optimization is more economical and delivers superior performance than analogous simulations carried out with gradient-frees.
  arXiv  Detail & Related papers  (2020-11-02T19:52:04Z)
• Hybrid quantum variational algorithm for simulating open quantum systems with near-term devices [0.0]
  Hybrid quantum-classical (HQC) algorithms make it possible to use near-term quantum devices supported by classical computational resources. We develop an HQC algorithm using an efficient variational optimization approach to simulate open system dynamics.
  arXiv  Detail & Related papers  (2020-08-12T13:49:29Z)
• Gate-free state preparation for fast variational quantum eigensolver simulations: ctrl-VQE [0.0]
  VQE is currently the flagship algorithm for solving electronic structure problems on near-term quantum computers. We propose an alternative algorithm where the quantum circuit used for state preparation is removed entirely and replaced by a quantum control routine. As with VQE, the objective function optimized is the expectation value of the qubit-mapped molecular Hamiltonian.
  arXiv  Detail & Related papers  (2020-08-10T17:53:09Z)
• Scaling Up Electronic Structure Calculations on Quantum Computers: The Frozen Natural Orbital Based Method of Increments [0.0]
  The MI-FNO framework provides a systematic reduction of the occupied and virtual orbital spaces for quantum chemistry simulations. The correlation energies of the increments resulting from the MI-FNO reduction can then be solved by various algorithms. We show that the MI-FNO approach provides a significant reduction in the qubit requirements relative to the full system simulations.
  arXiv  Detail & Related papers  (2020-02-18T22:07:42Z)

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.