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Continuous-variable Gaussian entanglement is an attractive notion, both as a fundamental concept in quantum information theory, based on the well-established Gaussian formalism for phase-space variables, and as a practical resource in…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
We extend coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the exact restoration of the angular momentum at any truncation order. The main objective relates to the description of…
We develop a hybrid Monte Carlo method to efficiently compute the physical observables from the samplings of the Laughlin and the Moore-Read wave functions of fractional quantum Hall (FQH) systems. With the advancements in methodology,…
Geometric numerical integration has recently been exploited to design symplectic accelerated optimization algorithms by simulating the Lagrangian and Hamiltonian systems from the variational framework introduced in Wibisono et al. In this…
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eigenvector. In a basis of Slater determinants, the…
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurate lower bounds to energy levels of molecular systems. All…
Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those…
Computer simulation with Monte Carlo is an important tool to investigate the function and equilibrium properties of many systems with biological and soft matter materials solvable in solvents. The appropriate treatment of long-range…
This paper describes a fourth-order integration algorithm for the gravitational N-body problem based on discrete Lagrangian mechanics. When used with shared timesteps, the algorithm is momentum conserving and symplectic. We generalize the…
Stochastic Unit Commitment (SUC) has been proposed to manage the uncertainties driven by renewable integration, but it leads to significant computational complexity. When accelerated by Benders Decomposition (BD), the master problem becomes…
We propose Scalable Quantum Molecular Generation (SQMG), a variational quantum-circuit for sampling molecular graphs using chemical priors on atoms and bonds. SQMG assigns a fixed 3-qubit register to each heavy atom and reuses a single…
Group convolutions and cross-correlations, which are equivariant to the actions of group elements, are commonly used in mathematics to analyze or take advantage of symmetries inherent in a given problem setting. Here, we provide efficient…
This work studies the variational quantum eigensolver algorithm, designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. Methods of reducing the number of required qubit…
This work presents an elegant formalism to model the evolution of the full two rigid body problem. The equations of motion, given in a Cartesian coordinate system, are expressed in terms of spherical harmonics and Wigner D-matrices. The…
In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…
Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…
A major obstacle in the way of practical quantum computing is achieving scalable and robust high-fidelity entangling gates. To this end, quantum control has become an essential tool, as it can make the entangling interaction resilient to…
The purpose of this work is to present a method based on the factorizations used in one dimensional quantum mechanics in order to find the symmetries of quantum and classical superintegrable systems in higher dimensions. We apply this…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…