Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2008.05012 · Physical Review A

Improving Hamiltonian encodings with the Gray code

Olivia Di Matteo, Anna E. McCoy, Peter Gysbers, T. Miyagi, Richard M. Woloshyn, P. Navrátil

Published Apr 2, 2021• 74 citations
arXivHTMLPDF

Abstract

Due to the limitations of present-day quantum hardware, it is especially critical to design algorithms that make the best possible use of available resources. When simulating quantum many-body systems on a quantum computer, straightforward encodings that transform many-body Hamiltonians into qubit Hamiltonians use $N$ of the available basis states of an $N$-qubit system, whereas ${2}^{N}$ are in theory available. We explore an efficient encoding that uses the entire set of basis states, where terms in the Hamiltonian are mapped to qubit operators with a Hamiltonian that acts on the basis states in Gray code order. This encoding is applied to the commonly studied problem of finding the ground-state energy of a deuteron with a simulated variational quantum eigensolver (VQE). It is compared to a standard ``one-hot'' encoding, and various trade-offs that arise are analyzed. The energy distribution of VQE solutions has smaller variance than the one obtained by the one-hot encoding even in the presence of simulated hardware noise, despite an increase in the number of measurements. The reduced number of qubits and a shorter-depth variational Ansatz enables the encoding of larger problems on current-generation machines. This encoding also demonstrates improvements for simulating time evolution of the same system, producing circuits for the evolution operators with reduced depth and roughly half the number of gates compared to a one-hot encoding.

DOI
10.1103/physreva.103.042405

Related papers

Quantum simulation of nuclear Hamiltonian with a generalized transformation for Gray code encoding

Pooja Siwach, P. Arumugam

We present the quantum simulation of the deuteron to calculate its binding energy using the variational quantum eigensolver, which is based on a hybrid quantum-classical approach. Apart from a commonly used Hamiltonian derived from pionless effective field theory, we consider the interaction which can be easily studied with conventional classical methods but the corresponding operator leading to nonzero off-tridiagonal matrix elements. To map the many-body basis states on the qubit states, three encodings are explored, namely, one-hot, Bravyi-Kitaev, and the Gray code. We perform a generalized transformation for many-body operators in Gray code encoding, and simulate the Hamiltonians with nonzero off-tridiagonal matrix elements. Furthermore, the analyses of the relative efficiency of all encodings and corresponding transformations are carried out using the noise model of a real IBM quantum device. We demonstrate that the Gray code is more efficient for a large basis, irrespective of the form of potential and the presence of hardware noise.

Physical Review C•Sep 3, 2021•27 citations

Advancing quantum simulations of the nuclear shell model with Gray-code–based resource-efficient protocols

Nifeeya Singh, Pooja Siwach, P. Arumugam

Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei, is one such case with high demand for resources as the size of the Hilbert space grows exponentially with the number of particles involved. Quantum algorithms are being developed to overcome these challenges and advance such calculations. To develop quantum circuits for the nuclear shell-model, leveraging the capabilities of noisy intermediate-scale quantum (NISQ) devices. We aim to minimize resource requirements (specifically in terms of qubits and gates) and strive to reduce the impact of noise by employing relevant mitigation techniques. We achieve noise resilience by designing an optimized ansatz for the variational quantum eigensolver (VQE) based on Givens rotations and incorporating qubit-ADAPT-VQE in combination with variational quantum deflation (VQD) to compute ground and excited states incorporating the zero-noise extrapolation mitigation technique. Furthermore, the qubit requirements are significantly reduced by mapping the basis states to qubits using Gray code encoding and generalizing transformations of fermionic operators to efficiently represent manybody states. By employing the noise-resilient protocols, we achieve the ground and excited state energy levels of 38Ar and 6Li with better accuracy. These energy levels are presented for noiseless simulations, noisy conditions, and after applying noise mitigation techniques. Results are compared for Jordan Wigner and Gray code encoding using VQE, qubit-ADAPT-VQE, and VQD. Our work highlights the potential of noise-resilient protocols to leverage the full potential of NISQ devices in scaling the nuclear shell model calculations.

arXiv:2504.11689•Physical Review C•Aug 15, 2025•8 citations

Efficient implementation of single particle Hamiltonians in exponentially reduced qubit space

Martin Plesch, Martin Friák, Ijaz Ahamed Mohammad

Current and near-term quantum hardware is constrained by limited qubit counts, circuit depth, and the high cost of repeated measurements. We address these challenges for solid state Hamiltonians by introducing a logarithmic-qubit encoding that maps a system with $N$ physical sites onto only $\lceil \log_2 N \rceil$ qubits while maintaining a clear correspondence with the underlying physical model. Within this reduced register, we construct a compatible variational circuit and a Gray-code-inspired measurement strategy whose number of global settings grows only logarithmically with system size. To quantify the overall hardware load, we introduce a volumetric efficiency metric that combines the number of qubit, circuit depth, and the number of measurement settings into a single measure, expressing the overall computation costs. Using this metric, we show that the total space-time-sampling volume required in a variational loop can be reduced dramatically from $N^2$ to $(logN)^3$ for hardware efficient ansatz, allowing an exponential reduction in time and size of the quantum hardware. These results demonstrate that large, structured solid-state Hamiltonians can be simulated on substantially smaller quantum registers with controlled sampling overhead and manageable circuit complexity, extending the reach of variational quantum algorithms on near-term devices.

quant-pharXiv:2601.00247•Quantum•Jan 2, 2026•0 citations

Qubit-efficient encoding scheme for quantum simulations of electronic structure

Yu Shee, Pei-Kai Tsai, Cheng-Lin Hong +2 more

Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic configurations do not respect the required conditions and symmetries of the system so the qubit Hilbert space in this case may have unphysical states and thus cannot be fully utilized. We propose a generalized qubit-efficient encoding (QEE) scheme that requires the qubit number to be only logarithmic in the number of configurations that satisfy the required conditions and symmetries. For the case of considering only the particle-conserving and singlet configurations, we reduce the qubit count to an upper bound of $\mathcal{O}(m{log}_{2}N)$, where $m$ is the number of particles. This QEE scheme is demonstrated on an ${\mathrm{H}}_{2}$ molecule in the 6-31G basis set and a $\mathrm{LiH}$ molecule in the STO-3G basis set using fewer qubits than the common encoding methods. We calculate the ground-state energy surfaces using a variational quantum eigensolver algorithm with a hardware-efficient ansatz circuit. We choose to use a hardware-efficient ansatz since most of the Hilbert space in our scheme is spanned by desired configurations so a heuristic search for an eigenstate is sensible. The simulations are performed on IBM Quantum machines and the Qiskit simulator with a noise model implemented from a IBM Quantum machine. Using the methods of measurement error mitigation and error-free linear extrapolation, we demonstrate that most of the distributions of the extrapolated energies using our QEE scheme agree with the exact results obtained by Hamiltonian diagonalization in the given basis sets within chemical accuracy. Our proposed scheme and results show the feasibility of quantum simulations for larger molecular systems in the noisy intermediate-scale quantum (NISQ) era. The number of terms in the Hamiltonian has an upper bound of $\mathcal{O}(\frac{{N}^{2m+1}}{(m\ensuremath{-}1)!\phantom{\rule{0.16em}{0ex}}m!})$ for the QEE scheme while it scales as $\mathcal{O}({N}^{4})$ for the Jordan-Wigner encoding scheme. Nevertheless, we present several cases where QEE is useful.

arXiv:2110.04112•Physical Review Research•May 27, 2022•44 citations

Qubit-efficient variational algorithm for nuclear structure

Chandan Sarma, Paul Stevenson

In this work, we compare three qubit-mapping strategies to study the structure of the nuclear ground state within the shell model description employing the Variational Quantum Eigensolver (VQE) approach. Although the initial point for different mappings is a Hamiltonian matrix in many-body particle basis or Slater determinant (SD) basis, the structure of the trial wavefunction and resource counts are different for each mapping. These three mappings are tested for a mid $p$-shell nucleus $^{10}$B and compared the quantum resources required to find the ground state for each mapping. Further, we extend the qubit-efficient mapping to study the ground state of one more mid $p$-shell nucleus $^{12}$C. We run circuits up to 26-qubits representing their ground states on a noisy simulator (IBM's FakeFez backend) and quantum hardware ($ibm\_fez$). The best post-error mitigated results from the hardware for $^{10}$B ground state is obtained following SD to qubit mapping with a percent error of 0.21 \%. The percent errors for the same state following cSD and pnSD mapping are 3.37 and 8.88 \%, respectively. On the other hand, following the cSD mapping, the post-error mitigated ground state energy of $^{12}$C is 6.82 \% away from the exact result. We further evaluate the fidelity of the VQE wavefunctions obtained from hardware with respect to the shell model wavefunctions for the cSD mapping. This cSD mapping can be useful for scaling the VQE algorithm for complex nuclei across different mass regions in terms of qubit efficiency.

nucl-thCross-listedarXiv:2605.30261•May 29, 2026•0 citations

Improving the Accuracy of Variational Quantum Eigensolvers with Fewer Qubits Using Orbital Optimization

Joel Bierman, Yingzhou Li, Jianfeng Lu

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 for this reason. In this work we propose incorporating an orbital optimization scheme into quantum eigensolvers wherein a parametrized partial unitary transformation is applied to the basis functions set in order to reduce the number of qubits required for a given problem. The optimal transformation is found by minimizing the ground state energy with respect to this partial unitary matrix. Through numerical simulations of small molecules up to 16 spin orbitals, we demonstrate that this method has the ability to greatly extend the capabilities of near-term quantum computers with regard to the electronic structure problem. We find that VQE paired with orbital optimization consistently achieves lower ground state energies than traditional VQE when using the same number of qubits and even frequently achieves lower ground state energies than VQE methods using more qubits.

arXiv:2208.14431•Journal of Chemical Theory and Computation•Jan 25, 2023•24 citations
Due to the limitations of present-day quantum hardware, it is especially critical to design algorithms that make the best possible use of available resources. When simulating quantum many-body systems on a quantum computer, straightforward encodings that transform many-body Hamiltonians into qubit Hamiltonians use NNN of the available basis states of an NNN-qubit system, whereas 2N{2}^{N}2N are in theory available. We explore an efficient encoding that uses the entire set of basis states, where terms in the Hamiltonian are mapped to qubit operators with a Hamiltonian that acts on the basis states in Gray code order. This encoding is applied to the commonly studied problem of finding the ground-state energy of a deuteron with a simulated variational quantum eigensolver (VQE). It is compared to a standard ``one-hot'' encoding, and various trade-offs that arise are analyzed. The energy distribution of VQE solutions has smaller variance than the one obtained by the one-hot encoding even in the presence of simulated hardware noise, despite an increase in the number of measurements. The reduced number of qubits and a shorter-depth variational Ansatz enables the encoding of larger problems on current-generation machines. This encoding also demonstrates improvements for simulating time evolution of the same system, producing circuits for the evolution operators with reduced depth and roughly half the number of gates compared to a one-hot encoding.
We present the quantum simulation of the deuteron to calculate its binding energy using the variational quantum eigensolver, which is based on a hybrid quantum-classical approach. Apart from a commonly used Hamiltonian derived from pionless effective field theory, we consider the interaction which can be easily studied with conventional classical methods but the corresponding operator leading to nonzero off-tridiagonal matrix elements. To map the many-body basis states on the qubit states, three encodings are explored, namely, one-hot, Bravyi-Kitaev, and the Gray code. We perform a generalized transformation for many-body operators in Gray code encoding, and simulate the Hamiltonians with nonzero off-tridiagonal matrix elements. Furthermore, the analyses of the relative efficiency of all encodings and corresponding transformations are carried out using the noise model of a real IBM quantum device. We demonstrate that the Gray code is more efficient for a large basis, irrespective of the form of potential and the presence of hardware noise.
Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei, is one such case with high demand for resources as the size of the Hilbert space grows exponentially with the number of particles involved. Quantum algorithms are being developed to overcome these challenges and advance such calculations. To develop quantum circuits for the nuclear shell-model, leveraging the capabilities of noisy intermediate-scale quantum (NISQ) devices. We aim to minimize resource requirements (specifically in terms of qubits and gates) and strive to reduce the impact of noise by employing relevant mitigation techniques. We achieve noise resilience by designing an optimized ansatz for the variational quantum eigensolver (VQE) based on Givens rotations and incorporating qubit-ADAPT-VQE in combination with variational quantum deflation (VQD) to compute ground and excited states incorporating the zero-noise extrapolation mitigation technique. Furthermore, the qubit requirements are significantly reduced by mapping the basis states to qubits using Gray code encoding and generalizing transformations of fermionic operators to efficiently represent manybody states. By employing the noise-resilient protocols, we achieve the ground and excited state energy levels of 38Ar and 6Li with better accuracy. These energy levels are presented for noiseless simulations, noisy conditions, and after applying noise mitigation techniques. Results are compared for Jordan Wigner and Gray code encoding using VQE, qubit-ADAPT-VQE, and VQD. Our work highlights the potential of noise-resilient protocols to leverage the full potential of NISQ devices in scaling the nuclear shell model calculations.
Current and near-term quantum hardware is constrained by limited qubit counts, circuit depth, and the high cost of repeated measurements. We address these challenges for solid state Hamiltonians by introducing a logarithmic-qubit encoding that maps a system with NNN physical sites onto only ⌈log⁡2N⌉\lceil \log_2 N \rceil⌈log2​N⌉ qubits while maintaining a clear correspondence with the underlying physical model. Within this reduced register, we construct a compatible variational circuit and a Gray-code-inspired measurement strategy whose number of global settings grows only logarithmically with system size. To quantify the overall hardware load, we introduce a volumetric efficiency metric that combines the number of qubit, circuit depth, and the number of measurement settings into a single measure, expressing the overall computation costs. Using this metric, we show that the total space-time-sampling volume required in a variational loop can be reduced dramatically from N2N^2N2 to (logN)3(logN)^3(logN)3 for hardware efficient ansatz, allowing an exponential reduction in time and size of the quantum hardware. These results demonstrate that large, structured solid-state Hamiltonians can be simulated on substantially smaller quantum registers with controlled sampling overhead and manageable circuit complexity, extending the reach of variational quantum algorithms on near-term devices.
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of NNN spin-orbitals into an NNN-qubit system, but many of the fermionic configurations do not respect the required conditions and symmetries of the system so the qubit Hilbert space in this case may have unphysical states and thus cannot be fully utilized. We propose a generalized qubit-efficient encoding (QEE) scheme that requires the qubit number to be only logarithmic in the number of configurations that satisfy the required conditions and symmetries. For the case of considering only the particle-conserving and singlet configurations, we reduce the qubit count to an upper bound of O(mlog2N)\mathcal{O}(m{log}_{2}N)O(mlog2​N), where mmm is the number of particles. This QEE scheme is demonstrated on an H2{\mathrm{H}}_{2}H2​ molecule in the 6-31G basis set and a LiH\mathrm{LiH}LiH molecule in the STO-3G basis set using fewer qubits than the common encoding methods. We calculate the ground-state energy surfaces using a variational quantum eigensolver algorithm with a hardware-efficient ansatz circuit. We choose to use a hardware-efficient ansatz since most of the Hilbert space in our scheme is spanned by desired configurations so a heuristic search for an eigenstate is sensible. The simulations are performed on IBM Quantum machines and the Qiskit simulator with a noise model implemented from a IBM Quantum machine. Using the methods of measurement error mitigation and error-free linear extrapolation, we demonstrate that most of the distributions of the extrapolated energies using our QEE scheme agree with the exact results obtained by Hamiltonian diagonalization in the given basis sets within chemical accuracy. Our proposed scheme and results show the feasibility of quantum simulations for larger molecular systems in the noisy intermediate-scale quantum (NISQ) era. The number of terms in the Hamiltonian has an upper bound of $\mathcal{O}(\frac{{N}^{2m+1}}{(m\ensuremath{-}1)!\phantom{\rule{0.16em}{0ex}}m!})$ for the QEE scheme while it scales as O(N4)\mathcal{O}({N}^{4})O(N4) for the Jordan-Wigner encoding scheme. Nevertheless, we present several cases where QEE is useful.
In this work, we compare three qubit-mapping strategies to study the structure of the nuclear ground state within the shell model description employing the Variational Quantum Eigensolver (VQE) approach. Although the initial point for different mappings is a Hamiltonian matrix in many-body particle basis or Slater determinant (SD) basis, the structure of the trial wavefunction and resource counts are different for each mapping. These three mappings are tested for a mid ppp-shell nucleus 10^{10}10B and compared the quantum resources required to find the ground state for each mapping. Further, we extend the qubit-efficient mapping to study the ground state of one more mid ppp-shell nucleus 12^{12}12C. We run circuits up to 26-qubits representing their ground states on a noisy simulator (IBM's FakeFez backend) and quantum hardware (ibm_fezibm\_fezibm_fez). The best post-error mitigated results from the hardware for 10^{10}10B ground state is obtained following SD to qubit mapping with a percent error of 0.21 \%. The percent errors for the same state following cSD and pnSD mapping are 3.37 and 8.88 \%, respectively. On the other hand, following the cSD mapping, the post-error mitigated ground state energy of 12^{12}12C is 6.82 \% away from the exact result. We further evaluate the fidelity of the VQE wavefunctions obtained from hardware with respect to the shell model wavefunctions for the cSD mapping. This cSD mapping can be useful for scaling the VQE algorithm for complex nuclei across different mass regions in terms of qubit efficiency.
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 for this reason. In this work we propose incorporating an orbital optimization scheme into quantum eigensolvers wherein a parametrized partial unitary transformation is applied to the basis functions set in order to reduce the number of qubits required for a given problem. The optimal transformation is found by minimizing the ground state energy with respect to this partial unitary matrix. Through numerical simulations of small molecules up to 16 spin orbitals, we demonstrate that this method has the ability to greatly extend the capabilities of near-term quantum computers with regard to the electronic structure problem. We find that VQE paired with orbital optimization consistently achieves lower ground state energies than traditional VQE when using the same number of qubits and even frequently achieves lower ground state energies than VQE methods using more qubits.