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Computational tools for characterizing electromagnetic scattering from objects with uncertain shapes are needed in various applications ranging from remote sensing at microwave frequencies to Raman spectroscopy at optical frequencies.…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as $O(N^5)$ for local energy evaluation by treating the Coupled Cluster Singles and Doubles (CCSD) trial wavefunctions…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…
The nonrelativistic many-electron system in the forward, exchange and BCS approximation is considered. In this approximation, which is still quartic in the annihilation and creation operators, the model is explicitly solvable for arbitrary…
We present the benchmark of the polynomial expansion Monte Carlo method to a Kondo lattice model with classical localized spins on a geometrically frustrated lattice. The method enables to reduce the calculation amount by using the…
Quantum Monte Carlo approaches based on the stochastic sampling of the determinant space have evolved to be powerful methods to compute the electronic states of molecules. These methods not only calculate the correlation energy at an…
The generator coordinate method of a microscopic cluster model is developed to treat the resonance and scattering of nuclear clusters with complex scaling. We consistently derive the formulation of the complex scaling for the microscopic…
Variational Monte Carlo (VMC) is a powerful and fast-growing method for optimizing and evolving parameterized many-body wave functions, especially with modern neural-network quantum states. In practice, however, the stochastic estimators…
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of…
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their…
There is a rich literature on clustering functional data with applications to time-series modeling, trajectory data, and even spatio-temporal applications. However, existing methods routinely perform global clustering that enforces…
We describe an algorithm for the Rosenbluth Monte Carlo enumeration of clusters and lattice animals. The method may also be used to calculate associated properties such as moments or perimeter multiplicities of the clusters. The new scheme…
Multilevel Monte Carlo can efficiently compute statistical estimates of discretized random variables, for a given error tolerance. Traditionally, only a certain statistic is computed from a particular implementation of multilevel Monte…
Relying on Feynman-Kac path-integral methodology, we present a new statistical perspective on wave single-scattering by complex three-dimensional objects. The approach is implemented on three models -- Schiff approximation, Born…
We describe a generalized scheme for the probability-changing cluster (PCC) algorithm, based on the study of the finite-size scaling property of the correlation ratio, the ratio of the correlation functions with different distances. We…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
Spectral clustering is a fast and popular algorithm for finding clusters in networks. Recently, Chaudhuri et al. (2012) and Amini et al.(2012) proposed inspired variations on the algorithm that artificially inflate the node degrees for…