Physical systems with strongly correlated electrons (fermions) are notoriously difficult to study using traditional computers. Meanwhile, as programmable $q\phantom{\rule{0}{0ex}}u\phantom{\rule{0}{0ex}}a\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}u\phantom{\rule{0}{0ex}}m$ computers become a reality, efficient (and preferably general) quantum algorithms are needed, in the face of limited qubit-qubit connectivity in the near term. Addressing both problems, the authors develop quantum algorithms that run on two-dimensional qubit lattices with nearest-neighbor interactions, to simulate strongly correlated fermions. Their approach avoids the parity problem in mapping fermionic operators to qubit operators, with hardly any overhead, and can be used for a whole class of problems.
Physical systems with strongly correlated electrons (fermions) are notoriously difficult to study using traditional computers. Meanwhile, as programmable q\phantom{\rule{0}{0ex}}u\phantom{\rule{0}{0ex}}a\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}u\phantom{\rule{0}{0ex}}m computers become a reality, efficient (and preferably general) quantum algorithms are needed, in the face of limited qubit-qubit connectivity in the near term. Addressing both problems, the authors develop quantum algorithms that run on two-dimensional qubit lattices with nearest-neighbor interactions, to simulate strongly correlated fermions. Their approach avoids the parity problem in mapping fermionic operators to qubit operators, with hardly any overhead, and can be used for a whole class of problems.
Model Hamiltonians described by fermionic operators are ubiquitous in physics and chemistry, but the quantum simulation of their properties is challenging on near-term quantum computers. Indeed, for any problem with more than two connected neighbors, standard mappings of fermions on qubits lead to many-body operators whose size increases with the size of the problem, quickly making the simulation unfeasible on noisy devices. Here we consider an alternative mapping based on qudits and the auxiliary fermion method, which leads to a significant reduction in the circuit depth and in the number of computational units to be controlled. These advantages increase for highly connected target Hamiltonians, such as lattices with long-range interactions or the molecular systems investigated in quantum chemistry. We numerically test our approach on qudits encoded in molecular spins, by performing the quantum simulation of a fermionic model on a small cluster. Published by the American Physical Society 2024
The simulation of quantum many-body systems, relevant for quantum chemistry and condensed matter physics, is one of the most promising applications of near-term quantum computers before fault-tolerance. However, since the vast majority of quantum computing technologies are built around qubits and discrete gate-based operations, the translation of the physical problem into this framework is a crucial step. This translation will often be device specific, and a suboptimal implementation will be punished by the exponential compounding of errors on real devices. The importance of an efficient mapping is already revealed for models of spinful fermions in two or three dimensions, which naturally arise when the relevant physics relates to electrons. Using the most direct and well-known mapping, the Jordan-Wigner transformation, leads to a nonlocal representation of local degrees of freedom, and necessities efficient decompositions of nonlocal unitary gates into a sequence of hardware accessible local gates. In this paper, we provide a step-by-step recipe for simulating the paradigmatic two-dimensional Fermi-Hubbard model on a quantum computer using only local operations. To provide the ingredients for such a recipe, we briefly review the plethora of different approaches that have emerged recently but focus on the Derby-Klassen compact fermion mapping to make our discussion concrete. We provide a detailed recipe for an end-to-end simulation including embedding on a physical device, preparing initial states such as ground states, simulation of unitary time evolution, and measurement of observables and spectral functions. We explicitly compute the resource requirements for simulating a global quantum quench and conclude by discussing the challenges and future directions for simulating strongly correlated fermionic matter on quantum computers.
Simulating noninteracting fermion systems is a common task in computational many-body physics. In the absence of translational symmetries, modeling free fermions on N modes usually requires poly ( N ) computational resources. While often moderate, these costs can be prohibitive in practice when large systems are considered. We present several free fermion problems that can be solved by a quantum algorithm with substantially reduced computational costs. The memory costs are exponentially improved, poly log ( N ) . The run-time improvement, compared to the best known classical algorithms, is either exponential or significantly polynomial, depending on the geometry of the problem. The simulation of free fermion dynamics belongs to the BQP-hard complexity class (i.e., as hard as any (decision) problem that can be solved on a quantum computer). This implies (under standard assumptions) that our algorithm yields an exponential speedup for classical algorithm at least for some geometries. The key technique in our algorithm is the block encoding of objects such as correlation matrices and Green's functions into a unitary. We demonstrate how such unitaries can be efficiently realized as quantum circuits, in the context of dynamics and thermal states of tight-binding Hamiltonians. The special cases of disordered and inhomogeneous lattices, as well as large nonlattice graphs, are presented in detail. Finally, we show that our simulation algorithm generalizes to other promising targets, including free-boson systems.
Recently developed quantum algorithms suggest that quantum computers can solve certain problems and perform certain tasks more efficiently than conventional computers. Among other reasons, this is due to the possibility of creating non-classical correlations, or quantum entanglement, which is a phenomena hard or impossible to reproduce by classical-information methods. In this thesis I first investigate the simulation of quantum systems on a quantum computer constructed of two-level quantum elements or qubits. For this purpose, I present algebra mappings that allow one to obtain physical properties and compute correlation functions of fermionic, anyonic, and bosonic systems with such a computer. The results obtained show that the complexity of preparing a quantum state which contains the desired information for the computation is crucial. Second, I present a wide class of quantum computations, which could involve entangled states, that can be simulated with the same efficiency on both types of computers. The notion of generalized quantum entanglement then naturally emerges. This generalization of entanglement is based on the idea that entanglement is an observer-dependent concept, that is, relative to a set of preferred observables.
Quantum simulation of strongly correlated fermionic systems is among the most promising near- term applications of quantum computing, but its practical efficiency depends critically on the choice of fermion-to-qubit mapping and on the connectivity of the underlying hardware. In this work we address this problem in the context of the two-dimensional Hubbard model, simulated on IBM superconducting quantum processors with heavy-hexagon connectivity. We numerically benchmark the Jordan-Wigner, Bravyi-Kitaev, and Bonsai transformations, evaluating their Pauli weight and SWAP overhead across seven heavy-hexagon chips of increasing size. We show that, while the Bravyi-Kitaev mapping initially exhibits a lower Pauli weight, this advantage is eliminated once routing costs are taken into account, confirming the Bonsai mapping as the most hardware-efficient baseline transformation for this architecture. We then use the Bonsai mapping to construct the qubit Hamiltonian of the 2D spinful Fermi-Hubbard model, introducing a simulated annealing algorithm that optimizes the assignment of Majorana strings to lattice sites, reducing the cost function by nearly 50% percent. Finally, we simulate on quantum hardware the time evolution of fermionic states up to 6x6 lattices, confirming the viability of the Bonsai encoding for hardware-aware large-scale two-dimensional simulations.
Computer simulation is central to understanding the behaviour of matter. Yet, more than a century after the development of quantum theory, first-principles simulation of chemistry remains a daunting challenge, owing to the exponential growth in memory required to represent interacting quantum particles such as electrons in molecules. Quantum computing offers, in principle, a fundamentally more efficient paradigm for simulating quantum systems, with quantum chemistry often cited as a flagship application. However, many quantum algorithms face intrinsic limitations, and any genuine quantum advantage must surpass the strong baseline set by decades of progress in classical algorithms and hardware. While classical methods often suffice for simulating weakly correlated systems, systems with many strongly correlated electrons remain a challenge for both classical and quantum approaches. In this thesis, we develop quantum algorithms for solving the time-independent Schrödinger equation, with a focus on molecular systems with strongly correlated electrons. We introduce a framework for identifying a compact set of states that parametrise the many-body wavefunction by capturing the correlation due to spin coupling between localised electrons. This representation requires very few variational parameters but incurs a very high memory cost on classical computers. To overcome this, we design quantum circuits that efficiently prepare such states by exploiting their symmetry, encoding the dominant entanglement structure of electronic wavefunctions into the initial qubit states. Through theoretical analysis and classical simulations of quantum computers, we show that this substantially reduces the quantum resources required to accurately compute ground- and excitedstate properties. Finally, we develop an approach for approximating the optimal ansatz within the variational quantum eigensolver, an algorithm designed for near-term quantum devices. Our method constructs wavefunctions from products of symmetrypreserving unitary operators and couples discrete and continuous optimisation to yield highly compact representations of strongly correlated electrons using shallow quantum circuits. Together, these results establish complementary directions for embedding problemspecific structure into quantum simulation algorithms, advancing the practical simulation of strongly correlated electrons.