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Clinically useful proton Computed Tomography images will rely on algorithms to find the three-dimensional proton stopping power distribution that optimally fits the measured proton data. We present a least squares iterative method with many…
This article concerns two methods for reducing large systems of chemical kinetics equations, namely, the method of intrinsic low-dimensional manifolds (ILDMs) due to Maas and Pope and an iterative method due to Fraser and further developed…
This paper presents a novel extended dynamic programming approach for energy minimization (EDP) to solve the correspondence problem for stereo and motion. A significant speedup is achieved using a recursive minimum search strategy (RMS).…
Efficient and reliable identification and optimization of transition state structures is a longstanding challenge in computational chemistry. Popular chain-of-states methods require hundreds if not thousands of ab initio calculations to…
Recent research in robot exploration and mapping has focused on sampling environmental hotspot fields. This exploration task is formalized by Low, Dolan, and Khosla (2008) in a sequential decision-theoretic planning under uncertainty…
Generating non-existing frames from a consecutive video sequence has been an interesting and challenging problem in the video processing field. Typical kernel-based interpolation methods predict pixels with a single convolution process that…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
We present a numerical method for computing optimal transition pathways and transition rates in systems of stochastic differential equations (SDEs). In particular, we compute the most probable transition path of stochastic equations by…
Finding index-1 saddle points is crucial for understanding phase transitions. In this work, we propose a simple yet efficient approach, the spring pair method (SPM), to accurately locate saddle points. Without requiring Hessian information,…
Interatomic potentials which accurately describe long-range electrostatics require atom-centred charges. One such method to determine these atom-centred charges from density functional theory (DFT) calculations is the density-derived atomic…
Conventional rendering techniques are primarily designed and optimized for single-frame rendering. In practical applications, such as scene editing and animation rendering, users frequently encounter scenes where only a small portion is…
An important ingredient for applications of nuclear physics to e.g. astrophysics or nuclear energy are the cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often not possible, indirect methods like…
We study stochastic motion planning problems which involve a controlled process, with possibly discontinuous sample paths, visiting certain subsets of the state-space while avoiding others in a sequential fashion. For this purpose, we first…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
We propose an experimental scheme for performing sensitive, high-precision laser spectroscopy studies on fast exotic isotopes. By inducing a step-wise resonant ionization of the atoms travelling inside an electric field and subsequently…
The development of machine learning interatomic potentials faces a critical computational bottleneck with the generation and labeling of useful training datasets. We present a novel application of determinantal point processes (DPPs) to the…
The contributions to the reaction cross section from the elastic and inelastic breakup processes, calculated within the post-form distorted wave Born-approximation theory, are used as constraints to determine the contributions to the…
A methodology is developed to compute photoionization cross-sections beyond the electric dipole (BED) approximation from response theory, using Gaussian type orbitals and plane waves for the initial and final states, respectively. The…
Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio…
Electroporation (EP), the temporary or permanent permeabilization of the cell membrane induced by an electric field, is the basis of various applications in medicine and food processing. In EP-based protocol optimization in terms of pulse…