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This chapter gives a self-contained review of the how standard open quantum system Hamiltonians can be mapped analytically onto representations in which the environments appear as one dimensional harmonic chains with nearest neighbour…
Modeling the propagation of light through disordered media is central to understanding and controlling wave transport in diverse optical and mesoscopic applications. Here, we present a random matrix simulation framework for modeling the…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
In this study we consider the Hamiltonian approach for the construction of a map for a system with nonlinear resonant interaction, including phase trapping and phase bunching effects. We derive basic equations for a single resonant…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
The broadening in photoelectron spectra of polymers can be attributed to several factors, such as light source spread, spectrometer resolution, finite lifetime of the hole state, and solid-state effects. Here, for the first time, we set up…
Dense flow visualization is a popular visualization paradigm. Traditionally, the various models and methods in this area use a continuous formulation, resting upon the solid foundation of functional analysis. In this work, we examine a…
Based on the path integral formulation of the reduced density matrix, we develop a scheme to overcome the exponential growth of computational complexity in reliably extracting low-lying entanglement spectrum from quantum Monte Carlo…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Rule-based modeling is a powerful way to model kinetic interactions in biochemical systems. Rules enable a precise encoding of biochemical interactions at the resolution of sites within molecules, but obtaining an integrated global view…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
In this paper, we propose a perceptually-guided visualization sharpening technique. We analyze the spectral behavior of an established comprehensive perceptual model to arrive at our approximated model based on an adapted weighting of the…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
Rendering volumetric scattering media, including clouds, fog, smoke, and other complex materials, is crucial for realism in computer graphics. Traditional path tracing, while unbiased, requires many long path samples to converge in scenes…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
Real-time rendering of dynamic line sets is relevant in many visualization tasks, including unsteady flow visualization and interactive white matter reconstruction from Magnetic Resonance Imaging. High-quality global illumination and…
The H\"uckel Hamiltonian is an incredibly simple tight-binding model famed for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only…
Observations of molecular lines are a key tool to determine the main physical properties of prestellar cores. However, not all the information is retained in the observational process or easily interpretable, especially when a larger number…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
Spectral densities encode essential information about system-environment interactions in open-quantum systems, playing a pivotal role in shaping the system's dynamics. In this work, we leverage machine learning techniques to reconstruct key…