We devise a deterministic quantum algorithm to produce antisymmetric states of single-particle orbitals in the first quantization mapping. Unlike sorting-based antisymmetrization algorithms, which require ordered input states and high Clifford-gate overhead, our approach initializes the state of each particle independently. For a system of η particles and N single-particle states, our algorithm prepares antisymmetrized states of non-trivial localized (e.g., Hartree-Fock) orbitals using O ( η 2 N ) T -gates, outperforming alternative algorithms when η ≲ N . To achieve such scaling, we require O ( N ) dirty ancilla qubits for intermediate calculations. Knowledge of the single-particle states to be antisymmetrized can be leveraged to further improve the efficiency of the circuit, and a measurement-based variant reduces gate cost by roughly a factor of two. We show example circuits for two- and three-particle systems and discuss the generalization to an arbitrary number of particles. For a specific three-particle example, we decompose the circuit into Clifford + T gates and study the impact of noise on the prepared state.
We devise a deterministic quantum algorithm to produce antisymmetric states of single-particle orbitals in the first quantization mapping. Unlike sorting-based antisymmetrization algorithms, which require ordered input states and high Clifford-gate overhead, our approach initializes the state of each particle independently. For a system of η particles and N single-particle states, our algorithm prepares antisymmetrized states of non-trivial localized (e.g., Hartree-Fock) orbitals using O ( η 2 N ) T -gates, outperforming alternative algorithms when η ≲ N . To achieve such scaling, we require O ( N ) dirty ancilla qubits for intermediate calculations. Knowledge of the single-particle states to be antisymmetrized can be leveraged to further improve the efficiency of the circuit, and a measurement-based variant reduces gate cost by roughly a factor of two. We show example circuits for two- and three-particle systems and discuss the generalization to an arbitrary number of particles. For a specific three-particle example, we decompose the circuit into Clifford + T gates and study the impact of noise on the prepared state.
I present a first-quantization deterministic algorithm for antisymmetrizing a spatially separated target-projectile system containing NT and Np identical fermions, respectively. The method constructs a fully antisymmetric wavefunction from the product of two independently antisymmetrized many-body states, each of which may be a superposition of Slater determinants. The algorithm uses a Dicke-state ancilla register that coherently encodes all one-particle exchange channels between the two subsystems, and, crucially, requires only single-particle swaps to generate the full antisymmetric structure. A total of O(NTNp) single-particle exchanges are needed, with up to Np of them implemented in parallel, if an additional Np ancillae are used. The correct fermionic phase is incorporated through application of Z gates on NT ancillae, after which the ancilla register is efficiently uncomputed using a compact sequence of controlled operations. This construction provides a nontrivial and scalable protocol for preparing fully antisymmetric states in reaction and scattering simulations, significantly expanding the range of systems that can be addressed with first-quantized quantum algorithms.
Preparing symmetry-adapted initial states is a principal bottleneck in first-quantized quantum simulation. We present a universal approach that efficiently maps any polynomial-size superposition of occupation-number configurations to the first-quantized representation on a digital quantum computer. The method exploits the Jordan--Schwinger Lie algebra homomorphism, which identifies number-conserving second-quantized operators with their first-quantized action and induces an equivariant bijection between Fock occupations and su(d) weight states within the Schur--Weyl decomposition. Operationally, we deterministically prepare an superposition of target Schur labels and apply the inverse quantum Schur transform. For L configurations of N particles over d modes prepared to accuracy ε, the most efficient variant of the algorithm runs with non-Clifford gate complexity poly(L,N,logd,logε−1). The protocol applies universally to fermions, bosons, and Green's paraparticles in arbitrary single-particle bases. Resource estimates establish practicality within leading first-quantized pipelines, with statistics-aware specializations promising further reductions.
The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane-wave representation are especially promising due to their asymptotic efficiency. However, previous proposals for preparing initial states for these simulation algorithms scale poorly with the size of the basis set. We address this shortcoming by showing how to efficiently map states defined in a Gaussian-type orbital basis to a plane-wave basis with a scaling that is logarithmic in the number of plane waves. Our key technical result is a proof that molecular orbitals constructed from Gaussian-type basis functions can be compactly represented in a plane-wave basis using matrix product states. While we expect that other approaches could achieve the same logarithmic scaling with respect to basis-set size, our proposed state-preparation technique is also highly efficient in practice. For example, in a series of numerical experiments on small molecules, we find that our approach allows us to prepare an approximation to the Hartree-Fock state using orders of magnitude fewer non-Clifford gates than a naive approach. By resolving the issue of state preparation, our work allows for the first quantum simulation of molecular systems the end-to-end complexity of which is truly sublinear in the basis-set size.
Abstract Modeling low energy eigenstates of fermionic systems can provide insight into chemical reactions and material properties and is one of the most anticipated applications of quantum computing. We present three techniques for reducing the cost of preparing fermionic Hamiltonian eigenstates using phase estimation. First, we report a polylogarithmic-depth quantum algorithm for antisymmetrizing the initial states required for simulation of fermions in first quantization. This is an exponential improvement over the previous state-of-the-art. Next, we show how to reduce the overhead due to repeated state preparation in phase estimation when the goal is to prepare the ground state to high precision and one has knowledge of an upper bound on the ground state energy that is less than the excited state energy (often the case in quantum chemistry). Finally, we explain how one can perform the time evolution necessary for the phase estimation based preparation of Hamiltonian eigenstates with exactly zero error by using the recently introduced qubitization procedure.
Efficient synthesis of arbitrary quantum states and unitaries from a universal fault-tolerant gate-set e.g. Clifford+T is a key subroutine in quantum computation. As large quantum algorithms feature many qubits that encode coherent quantum information but remain idle for parts of the computation, these should be used if it minimizes overall gate counts, especially that of the expensive T-gates. We present a quantum algorithm for preparing any dimension- N pure quantum state specified by a list of N classical numbers, that realizes a trade-off between space and T-gates. Our scheme uses O ( log ( N / ϵ ) ) clean qubits and a tunable number of ∼ ( λ log ( log N ϵ ) ) dirty qubits, to reduce the T-gate cost to O ( N λ + λ log N ϵ log log N ϵ ) . This trade-off is optimal up to logarithmic factors, proven through an unconditional gate counting lower bound, and is, in the best case, a quadratic improvement in T-count over prior ancillary-free approaches. We prove similar statements for unitary synthesis by reduction to state preparation. Underlying our constructions is a T-efficient circuit implementation of a quantum oracle for arbitrary classical data.
We determine the non-Clifford T-gate cost of constructing block encodings of structured fermionic and spin Hamiltonians in a unitary Clifford+T model, when arbitrarily many clean ancillas and unrestricted block-encoding subnormalization are allowed, but without mid-circuit measurements or classical feed-forward. Our main technical tool is an ancilla-compression theorem: any block encoding of an n-qubit operator with a clean ancillas and at most sT gates can be compressed to use at most min{a,n+2s} ancillas, without increasing the absolute error or T-count. For general second-quantized Hamiltonians with bounded one- and two-body coefficients, at operator-norm block-encoding error ε, a volume-covering argument combined with circuit counting gives the worst-case lower bound Ω(n2log(n4/ε)), matching the existing upper bound at fixed precision. For the bond-dependent Kitaev honeycomb family on n spins, we obtain independent lower bounds Ω(n) from stabilizer nullity and Ω(log(1/ε)) from one-qubit state preparation, established using different Hamiltonian instances. Together with an explicit LCU construction, they give the tight worst-case scaling Θ(n+log(1/ε)). As an application, we evaluate the T-count of a Hamiltonian simulation circuit based on quantum singular value transformation, with each block-encoding query compiled separately. When phase synthesis and controlled queries add at most constant-factor overhead, the simulation T-count scales as the query count times the optimal T-count per query.