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We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in quantum Monte Carlo calculations. This significant difference…
Many porous media are mixtures of inert and reactive materials, manifesting spatio-chemical heterogeneity. We study the evolution of scalar transport in a chemically heterogeneous material that mimics a green roof soil substrate,…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Supernova models with a full spectral treatment of the neutrino transport are presented, employing the Prometheus/Vertex neutrino-hydrodynamics code with a ``ray-by-ray plus'' approximation for treating two- (or three-) dimensional…
Quantum Monte Carlo methods find fruitful application in large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in a fluctuating one-body field;…
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
In order to reveal the atomic level structure of liquid carbon tetrabromide, a new synchrotron x-ray diffraction measurement, over a wide momentum transfer (Q-)range, has been performed. These x-ray data have been interpreted together with…
Electron transport in GaN/AlxGa1-xN superlattices is investigated using a single particle Monte Carlo approach. To establish the band structure required GaN, AlN and their ternary alloy are investigated using a single electron Monte Carlo…
The dynamic disorder model for charge carrier transport in organic semiconductors has been extensively studied in recent years. Although it is successful on determining the value of bandlike mobility in the organic crystalline materials,…
We have developed a 3-D Monte Carlo radiative transfer model which computes line and continuum polarization variability for a binary system with an optically thick non-axisymmetric envelope. This allows us to investigate the complex…
Experimental studies on two-dimensional (2D) materials are still in the early stages, and most of the theoretical studies performed to screen these materials are limited to the room-temperature carrier-mobility in the free standing 2D…
Very-low-Earth orbit drag uncertainty quantification in the rarefied/transitional Knudsen-number regime requires estimating not only the mean drag coefficient but also higher-order moments under atmospheric variability, which becomes…
Recently, iterative Quasi-Monte Carlo (iQMC) was introduced as a new method of neutron transport which combines deterministic iterative methods and quasi-Monte Carlo simulation for more efficient solutions to the neutron transport equation.…
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system perturbed by an external harmonic…
The fidelity susceptibility is a general purpose probe of phase transitions. With its origin in quantum information and in the differential geometry perspective of quantum states, the fidelity susceptibility can indicate the presence of a…
We couple two-dimensional hydrodynamics to realistic one-dimensional multigroup flux-limited diffusion neutrino transport to investigate protoneutron star convection in core collapse supernovae, and more specifically, the interplay between…
Practical structural engineering problems often exhibit a significant degree of uncertainty in the material properties being used, the dimensions of the modeled structures, etc. In this paper, we consider a cantilever beam and a beam…
Multilevel sampling methods, such as multilevel and multifidelity Monte Carlo, multilevel stochastic collocation, or delayed acceptance Markov chain Monte Carlo, have become standard uncertainty quantification (UQ) tools for a wide class of…
In this work we investigate replacing standard quadrature techniques used in deterministic linear solvers with a fixed-seed Quasi-Monte Carlo calculation to obtain more accurate and efficient solutions to the neutron transport equation…
We present the results of a three-dimensional Monte Carlo radiative transfer code for starless molecular cloud cores heated by an external isotropic or non-isotropic interstellar radiation field. The code computes the dust temperature…