Related papers: Quantum Simulations of Chemistry in First Quantiza…
A new method for quantum computation in the presence of detected spontaneous emission is proposed. The method combines strong and fast (dynamical decoupling) pulses and a quantum error correcting code that encodes $n$ logical qubits into…
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other…
Quantum annealing is a computational paradigm in which optimisation problems are mapped onto the energy landscape of an interacting quantum system and explored through its dynamical evolution. By continuously transforming a simple initial…
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component quantum Hamiltonian are…
We propose new quantum algorithms for thermal and ground state preparation based on system-bath interactions. These algorithms require only forward evolution under a system-bath Hamiltonian in which the bath is a single reusable ancilla…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
In this paper, the application of quantum simulations and quantum machine learning to solve low-energy nuclear physics problems is explored. The use of quantum computing to deal with nuclear physics problems is, in general, in its infancy…
Recent advances in quantum computing devices have brought attention to hybrid quantum-classical algorithms like the Variational Quantum Eigensolver (VQE) as a potential route to practical quantum advantage in chemistry. However, it is not…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
A practical method is developed to deal with the second quantization of the many-body system containing the composite particles. In our treatment, the modes associated with composite particles are regarded approximately as independent ones…
While quantum simulation is one of the most promising applications of modern quantum devices, accessible simulation times are fundamentally limited by finite coherence times due to omnipresent noise. Based on the ideas of relational…
One-way quantum computing achieves the full power of quantum computation by performing single particle measurements on some many-body entangled state, known as the resource state. As single particle measurements are relatively easy to…
Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…
We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…
Solving partial differential equations for extremely large-scale systems within a feasible computation time serves in accelerating engineering developments. Quantum computing algorithms, particularly the Hamiltonian simulations, present a…
High-quality quantum state generation is essential for advanced quantum information processing, including quantum communication, quantum sensing, and quantum computing. In practice, various error sources degrade the quality of quantum…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that…
The quantum phase estimation algorithm stands as the primary method for determining the ground state energy of a molecular electronic Hamiltonian on a quantum computer. In this context, the ability to initialize a classically tractable…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…