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We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different…
Ab-initio quantum Monte Carlo (QMC) methods are a state-of-the-art computational approach to obtaining highly accurate many-body wave functions. Although QMC methods are widely used in physics and chemistry to compute ground-state energies,…
We present a novel algorithm that is based on a Bayesian Markov Chain Monte Carlo (MCMC) technique for performing robust profile analysis of a data cube from either single-dish or interferometric radio telescopes. It fits a set of models…
A theoretical spin-based scheme for performing a variety of quantum computations is presented. It makes use of an array of multiple identical computer vectors of phosphorus-doped silicon where the nuclei serve as logical qubits and the…
A representation without explicit use of the isospin formalism is developed for the precise study of few-nucleon systems, and the advantages of the proposed approach are demonstrated. Using the example of three-nucleon systems with central…
We propose a model of ion-electron plasma (or nucleus-electron plasma) that accounts for the electronic structure around nuclei (i.e. ion structure) as well as for ion-ion correlations. The model equations are obtained through the…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
Benchmark comparisons between many-body methods are performed to assess the ingredients necessary for an accurate calculation of neutrinoless double beta decay matrix elements. Shell model and variational Monte Carlo (VMC) calculations are…
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…
The optimization of neural wave functions in variational Monte Carlo crucially relies on a robust convergence criterion. While the energy variance is theoretically a definitive measure, its practical application as a primary convergence…
Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as…
By analogy with Monte Carlo algorithms, we propose new strategies for design and redesign of small molecule libraries in high-throughput experimentation, or combinatorial chemistry. Several Monte Carlo methods are examined, including…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In…
The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
A computer program is presented which calculates the elastic and inelastic scattering in intermediate and high energy nuclear collisions. A coupled-channels method is used for Coulomb and nuclear excitations of E1, E2, E3, M1, and M2…
We present an extension of the semi-grandcanonical (SGC) ensemble that we refer to as the variance-constrained semi-grandcanonical (VC-SGC) ensemble. It allows for transmutation Monte Carlo simulations of multicomponent systems in…