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Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…
Quantum algorithms offer an exponential speedup over classical algorithms for a range of computational problems. The fundamental mechanisms underlying quantum computation required the development and construction of quantum computers. These…
In order to evaluate, validate, and refine the design of new quantum algorithms or quantum computers, researchers and developers need methods to assess their correctness and fidelity. This requires the capabilities of quantum circuit…
Compiling time-evolution operators of the form $U(t)=e^{-iHt}$ into hardware-native gate sequences is a central bottleneck for digital quantum simulation on noisy intermediate-scale quantum (NISQ) devices. Generic transpilation treats…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
Noisy Intermediate-Scale Quantum (NISQ) devices fail to produce outputs with sufficient fidelity for deep circuits with many gates today. Such devices suffer from read-out, multi-qubit gate and crosstalk noise combined with short…
Quantum algorithm design usually assumes access to a perfect quantum computer with ideal properties like full connectivity, noise-freedom and arbitrarily long coherence time. In Noisy Intermediate-Scale Quantum (NISQ) devices, however, the…
Dynamic quantum simulation is a leading application for achieving quantum advantage. However, high circuit depths remain a limiting factor on near-term quantum hardware. We present a compilation algorithm based on Matrix Product Operators…
Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible…
The quantum simulation of quantum chemistry is a promising application of quantum computers. However, for N molecular orbitals, the $\mathcal{O}(N^4)$ gate complexity of performing Hamiltonian and unitary Coupled Cluster Trotter steps makes…
Circuit knitting emerges as a promising technique to overcome the limitation of the few physical qubits in near-term quantum hardware by cutting large quantum circuits into smaller subcircuits. Recent research in this area has been…
We describe quantum circuits with only $\widetilde{\cal O}(N)$ Toffoli complexity that block encode the spectra of quantum chemistry Hamiltonians in a basis of $N$ arbitrary (e.g., molecular) orbitals. With ${\cal O}(\lambda / \epsilon)$…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Rapid development in quantum computing leads to the appearance of several quantum applications. Quantum Fourier Transformation (QFT) sits at the heart of many of these applications. Existing work leverages SAT solver or heuristics to…
Hamiltonian simulation, i.e., simulating the real time evolution of a target quantum system, is a natural application of quantum computing. Trotter-Suzuki splitting methods can generate corresponding quantum circuits; however, a faithful…
Decoherence of quantum hardware is currently limiting its practical applications. At the same time, classical algorithms for simulating quantum circuits have progressed substantially. Here, we demonstrate a hybrid framework that integrates…
We present an approach to combine novel molecular features with experimental data within a data-driven pipeline. The method is applied to the challenge of predicting the reactivity of a series of sulfonyl fluoride molecular fragments used…
Numerical simulation is an important method for verifying the quantum circuits used to simulate low-energy nuclear states. However, real-world applications of quantum computing for nuclear theory often generate deep quantum circuits that…