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Quantum-mechanical (QM) simulations, thanks to their predictive power, can provide significant insights into the nature and dynamics of defects such as vacancies, dislocations and grain boundaries. These considerations are essential in the…
Modeling open quantum systems -- quantum systems coupled to a bath -- is of value in condensed matter theory, cavity quantum electrodynamics, nanosciences and biophysics. The real-time simulation of open quantum systems was advanced…
A stochastic data-driven reduced-order model applicable to a wide range of turbulent natural and engineering flows is presented. Combining ideas from Koopman theory and spectral model order reduction, the stochastic low-dimensional inflated…
Modern state-space models (SSMs) often utilize transition matrices which enable efficient computation but pose restrictions on the model's expressivity, as measured in terms of the ability to emulate finite-state automata (FSA). While…
We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…
This article addresses the problem of efficient Bayesian inference in dynamic systems using particle methods and makes a number of contributions. First, we develop a correlated pseudo-marginal (CPM) approach for Bayesian inference in state…
Entropy stable schemes replicate an entropy inequality at the semi-discrete level. These schemes rely on an algebraic summation-by-parts (SBP) structure and a technique referred to as flux differencing. We provide simple and efficient…
A dual time-stepping strategy of gas-kinetic scheme for the simulation of unsteady flows is introduced in this work. The dual time-stepping strategy is always used in the approaches of unsteady flows, and the ability of dual time-stepping…
Gaussian process state-space models (GPSSMs) offer a principled framework for learning and inference in nonlinear dynamical systems with uncertainty quantification. However, existing GPSSMs are limited by the use of multiple independent…
A stochastic system under the influence of a stochastic environment is correlated with both present and future states of the environment. Such a system can be seen as implicitly implementing a predictive model of future environmental…
This thesis investigates the interactions of different degrees of freedom of one joint system within the theory of stochastic thermodynamics. First, a comprehensive introduction to the subjects of stochastic processes, information theory…
A new Jacobian approximation is developed for use in quasi-Newton methods for solving systems of nonlinear equations. The new hypersecant Jacobian approximation is intended for the special case where the evaluation of the functions whose…
A candidate application for quantum computers is to simulate the low-temperature properties of quantum systems. For this task, there is a well-studied quantum algorithm that performs quantum phase estimation on an initial trial state that…
Non-Markovian open quantum systems represent the most general dynamics when the quantum system is coupled with a bath environment. The quantum dynamics arising from many important applications are non-Markovian. Although for special cases,…
Many important chemical and biochemical processes in the condensed phase are notoriously difficult to simulate numerically. Often this difficulty arises from the complexity of simulating dynamics resulting from coupling to structured,…
To analyze high-dimensional systems, many fields in science and engineering rely on high-level descriptions, sometimes called "macrostates," "coarse-grainings," or "effective theories". Examples of such descriptions include the…
Computational Fluid Dynamics (CFD) simulations are often constrained by the memory-bound nature of sparse matrix-vector operations, which eventually limits performance on modern high-performance computing (HPC) systems. This work introduces…
Stokesian Dynamics (SD) is a numerical framework used for simulating hydrodynamic interactions in particle suspensions at low Reynolds number. It combines far-field approximations with near-field lubrication corrections, offering a balance…
We consider the problem of efficiently simulating stochastic models of chemical kinetics. The Gillespie Stochastic Simulation algorithm (SSA) is often used to simulate these models, however, in many scenarios of interest, the computational…
The exact dynamics of a system coupled to an environment can be described by an integro-differential stochastic equation of its reduced density. The influence of the environment is incorporated through a mean-field which is both stochastic…