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arXiv:2505.02984

Closed-Form Expressions for Unitaries of Spin-Adapted Fermionic Operators

Ilias Magoulas, Francesco A. Evangelista

Published May 5, 2025• 0 citations
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Abstract

One of the open challenges in quantum computing simulations of problems of chemical interest is the proper enforcement of spin symmetry. Efficient quantum circuits implementing unitaries generated by spin-adapted operators remain elusive, while naïve Trotterization schemes break spin symmetry. In this work, we analyze the mathematical structure of spin-adapted operators and derive closed-form expressions for unitaries generated by singlet spin-adapted generalized single and double excitations. These results represent significant progress toward the economical enforcement of spin symmetry in quantum simulations.

DOI
10.48550/arxiv.2505.02984

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One of the open challenges in quantum computing simulations of problems of chemical interest is the proper enforcement of spin symmetry. Efficient quantum circuits implementing unitaries generated by spin-adapted operators remain elusive, while naïve Trotterization schemes break spin symmetry. In this work, we analyze the mathematical structure of spin-adapted operators and derive closed-form expressions for unitaries generated by singlet spin-adapted generalized single and double excitations. These results represent significant progress toward the economical enforcement of spin symmetry in quantum simulations.
One of the open challenges in quantum computing simulations of problems of chemical interest is the proper enforcement of spin symmetry. Efficient quantum circuits implementing unitaries generated by spin-adapted operators remain elusive, while naïve Trotterization schemes break spin symmetry. In this work, we analyze the mathematical structure of spin-adapted operators and derive closed-form expressions for unitaries generated by singlet spin-adapted generalised single and double excitations. These results represent significant progress toward the economical enforcement of spin symmetry in quantum simulations.
Conservation of symmetries is crucial for reliable quantum simulations of molecular systems, yet compact circuit implementations of fully symmetry-adapted fermionic unitaries have remained elusive beyond the simplest excitation classes. Here we address this issue for the set of singlet spin-adapted generalized singles and doubles operators (saGSD). Using the Wei--Norman approach, we derive exact product formulas that express spin-adapted fermionic unitaries as products of elementary spin-orbital unitaries. To obtain closed-form parameters in the more challenging 28- and 84-dimensional dynamical Lie algebras, we develop a computational discovery-and-verification protocol combining numerical optimization, parameter-structure identification, closed-form inference, and exact validation against reduced Wei--Norman equations. We also introduce an algorithm for constructing closed-form fermionic unitary transformations on Krylov subspaces and extend the fermionic-excitation-based circuit formalism to generators consisting of an anti-Hermitian fermionic string multiplied by arbitrary linear combinations of number-operator products. Together, these developments yield the most compact circuits to date for exact implementation of saGSD unitaries. Finally, for non fully spin-polarized systems, we identify a compact universal symmetry-adapted subset of saGSD that further reduces the quantum resources required for chemically relevant simulations.
Preserving spin symmetry in variational quantum algorithms is essential for producing physically meaningful electronic wavefunctions. Implementing spin-adapted transformations on quantum hardware, however, is challenging because the corresponding fermionic generators translate into noncommuting Pauli operators. In this work, we introduce an exact and computationally efficient factorization of spin-adapted unitaries derived from fermionic double excitation and deexcitation rotations. These unitaries are expressed as ordered products of exponentials of Pauli operators. Our method exploits the fact that the elementary operators in these generators form small Lie algebras. By working in the adjoint representation of these algebras, we reformulate the factorization problem as a low-dimensional nonlinear optimization over matrix exponentials. This approach enables precise numerical reparametrization of the unitaries without relying on symbolic manipulations. The proposed factorization provides a practical strategy for constructing symmetry-conserving quantum circuits within variational algorithms. It preserves spin symmetry by design, reduces implementation cost, and ensures the accurate representation of electronic states in quantum simulations of molecular systems.
We derive exact closed-form expressions for the matrix exponential of the anti-Hermitian spin-adapted singlet double excitation fermionic operators. These expressions enable the efficient implementation of such operators within unitary product state frameworks targeting conventional hardware and allow for the implementation of ansätze that guarantee convergence to specific spin symmetries. Moreover, these exact closed-form expressions might also lay the groundwork for constructing spin-adapted circuits for quantum devices.
Symmetry adaptation, universality, and gate efficiency are central but often competing requirements in quantum algorithms for electronic structure and many-body physics. For example, fully symmetry-adapted universal operator pools typically generate long and deep quantum circuits, gate-efficient universal operator pools generally break symmetries, and gate-efficient fully symmetry-adapted operator pools may not be universal. In this work, we analyze such symmetry dilemmas both theoretically and numerically. On the theory side, we prove that the popular, gate-efficient operator pool consisting of singlet spin-adapted singles and perfect-pairing doubles is not universal when spatial symmetry is enforced. To demonstrate the strengths and weaknesses of the three types of pools, we perform numerical simulations using an adaptive algorithm paired with operator pools that are (i) fully symmetry-adapted and universal, (ii) fully symmetry-adapted and non-universal, and (iii) breaking a single symmetry and are universal. Our numerical simulations encompass three physically relevant scenarios in which the target state is (i) the global ground state, (ii) the ground state crossed by a state differing in multiple symmetry properties, and (iii) the ground state crossed by a state differing in a single symmetry property. Our results show when symmetry-breaking but universal pools can be used safely, when enforcing at least one distinguishing symmetry suffices, and when a particular symmetry must be rigorously preserved to avoid variational collapse. Together, the formal and numerical analysis provides a practical guide for designing and benchmarking symmetry-adapted operator pools that balance universality, resource requirements, and robust state targeting in quantum simulations for chemistry.
We derive exact closed-form expressions for the matrix exponential of the anti-Hermitian spin-adapted singlet double excitation fermionic operators. These expressions enable the efficient implementation of such operators within unitary product state frameworks targeting conventional hardware, and allow for the implementation of ansatze that guarantee convergence to specific spin symmetries. Moreover, these exact closed-form expressions might also lay the groundwork for constructing spin-adapted circuits for quantum devices.