Related papers: H\"uckel Molecular Orbital Theory on a Quantum Com…
The development of quantum computers has been the stimulus that enables the realization of Quantum Machine Learning (QML), an area that integrates the calculational framework of quantum mechanics with the adaptive properties of classical…
Quantum computation is an attractive front for many problems that are intractable for computers today. One such problem is nonadiabatic quantum molecular dynamics, where quantized internal states coupling to parameterized modes result in a…
The variational quantum power method (VQPM), which adapts the classical power iteration algorithm for quantum settings, has shown promise for eigenvector estimation and optimization on quantum hardware. In this work, we provide a…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
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…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and…
Quantum Annealing (QA) and QAOA are promising quantum optimisation algorithms used for finding approximate solutions to combinatorial problems on near-term NISQ systems. Many NP-hard problems can be reformulated as Quadratic Unconstrained…
Quantum control in large dimensional Hilbert spaces is essential for realizing the power of quantum information processing. For closed quantum systems the relevant input/output maps are unitary transformations, and the fundamental challenge…
Circuit QED enables the combined use of qubits and oscillator modes. Despite a variety of available gate sets, many hybrid qubit-boson (i.e., oscillator) operations are realizable only through optimal control theory (OCT) which is…
We present a novel, computationally efficient approach to accelerate quantum optimal control calculations of large multi-qubit systems used in a variety of quantum computing applications. By leveraging the intrinsic symmetry of finite…
Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of…
The H\"uckel Hamiltonian is an incredibly simple tight-binding model famed for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only…
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventional encoding and ansatses of variational quantum…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
Many-electron problems pose some of the greatest challenges in computational science, with important applications across many fields of modern science. Fermionic quantum Monte Carlo (QMC) methods are among the most powerful approaches to…
Simulating quantum many-body systems is believed to be one of the most promising applications of near-term noisy quantum computers. However, in the near term, system size limitation will remain a severe barrier for applications in materials…
We construct quantum circuits which exactly encode the spectra of correlated electron models up to errors from rotation synthesis. By invoking these circuits as oracles within the recently introduced "qubitization" framework, one can use…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…