The Quantum Paldus Transform: Efficient Circuits with Applications

TL;DR

The paper introduces the Quantum Paldus Transform, an efficient quantum algorithm for block-diagonalising fermionic Hamiltonians, enabling sparse representations and improved quantum simulations in computational chemistry.

Contribution

It develops a quantum algorithm implementing the Paldus transform, generalizing the quantum Schur transform for second quantisation, with practical fault-tolerant circuit methods and gate complexity analysis.

Findings

Achieves $ ext{O}(d^3)$ Toffoli complexity for the transform.

Enables efficient preparation of Configuration State Functions.

Provides a basis for advanced quantum simulation in chemistry.

Abstract

We present the Quantum Paldus Transform: an efficient quantum algorithm for block-diagonalising fermionic, spin-free Hamiltonians in the second quantisation. Our algorithm implements an isometry between the occupation number basis of a fermionic Fock space of $2d$ modes, and the Gelfand-Tsetlin (GT) states spanning irreducible representations of the group $U(d) \times SU(2)$. The latter forms a basis indexed by well-defined values of total particle number $N$, global spin $S$, spin projection $M$, and $U(d)$ GT patterns. This realises the antisymmetric unitary-unitary duality discovered by Howe and developed into the Unitary Group Approach (UGA) for computational chemistry by Paldus and Shavitt in the 1970s. The Paldus transform lends tools from the UGA readily applicable to quantum computational chemistry, leading to maximally sparse representations of spin-free Hamiltonians, efficient preparation of Configuration State Functions, and a direct interpretation of quantum chemistry reduced density matrix elements in terms of $SU(2)$ angular momentum coupling. The transform also enables the encoding of quantum information into novel Decoherence-Free Subsystems for use in communication and error mitigation. Our work can be seen as a generalisation of the quantum Schur transform for the second quantisation, made tractable by the Pauli exclusion principle. Alongside self-contained derivations of the underlying dualities we provide fault-tolerant circuit compilation methods with full gate counts for the Paldus transform, resulting in $\mathcal{O}(d^3)$ Toffoli complexity, where a transform on $50$ spatial orbitals would require a modest $5500$ Toffoli gates. This paves the way for significant advancements in quantum simulation on quantum computers enabled by the UGA paradigm.