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Computer experiments can emulate the physical systems, help computational investigations, and yield analytic solutions. They have been widely employed with many engineering applications (e.g., aerospace, automotive, energy systems.…
Quantum bits have technological imperfections. Additionally, the capacity of a component that can be implemented feasibly is limited. Therefore, distributed quantum computation is required to scale up quantum computers. This dissertation…
In this paper, a MATLAB package bdm_mfem for a linear Brezzi-Douglas- Marini (BDM) mixed finite element method is provided for the numerical solution of elliptic diffusion problems with mixed boundary conditions on unstructured grids. BDM…
Bubble-shaped Bose-Einstein condensates (BECs) constitute a unique class of quantum fluids with a hollow, thin-shell geometry that supports a wide variety of phenomena that are distinct from those of compact condensates. Numerical…
Bayesian calibration of black-box computer models offers an established framework to obtain a posterior distribution over model parameters. Traditional Bayesian calibration involves the emulation of the computer model and an additive model…
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…
Logic Programming languages and combinational circuit synthesis tools share a common "combinatorial search over logic formulae" background. This paper attempts to reconnect the two fields with a fresh look at Prolog encodings for the…
A upscaled lattice Boltzmann method (LBM) for flow simulations in heterogeneous porous media, at both pore and Darcy scales, is proposed in this paper. In the micro-scale simulations, we model flows using LBM with the modified Guo et al.…
Invertible logic can operate in one of two modes: 1) a forward mode, in which inputs are presented and a single, correct output is produced, and 2) a reverse mode, in which the output is fixed and the inputs take on values consistent with…
The proliferation of heterogeneous configurations in distributed systems presents significant challenges in ensuring stability and efficiency. Misconfigurations, driven by complex parameter interdependencies, can lead to critical failures.…
We present variants of the Conjugate Gradient (CG), Conjugate Residual (CR), and Generalized Minimal Residual (GMRES) methods which are both pipelined and flexible. These allow computation of inner products and norms to be overlapped with…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
The ZW-calculus is a graphical language capable of representing 2-dimensional quantum systems (qubit) through its diagrams, and manipulating them through its equational theory. We extend the formalism to accommodate finite dimensional…
We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up…
In modern computers, computation is performed by assembling together sets of logic gates. Popular gates like AND, OR, XOR, processing two logic inputs and yielding one logic output, are often addressed as irreversible logic gates where the…
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…
The low-energy-level macroscopic wave functions of the Bose-Einstein condensate(BEC) trapped in a symmetric double-well and a periodic potential are obtained by solving the Gross-Pitaevskii equation numerically. The ground state tunnel…
We introduce a bipartite, diluted and frustrated, network as a sparse restricted Boltzman machine and we show its thermodynamical equivalence to an associative working memory able to retrieve multiple patterns in parallel without falling…
Mapping a quantum algorithm to any practical large-scale quantum computer will require a sequence of compilations and optimizations. At the level of fault-tolerant encoding, one likely requirement of this process is the translation into a…
Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide essential insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area…