Related papers: BOPfox program for tight-binding and analytic bond…
Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in chemical separations. However, the vast amount of structural…
In logistics, the ability to quickly compute and execute pick-and-place motions from bins is critical to increasing productivity. We present Bin-Optimized Motion Planning (BOMP), a motion planning framework that plans arm motions for a…
We propose a computationally efficient method to solve the dynamics of operators of bosonic quantum systems coupled to their environments. The method maps the operator under interest to a set of complex-valued functions, and its adjoint…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
Bond graph is a unified graphical approach for describing the dynamics of complex engineering and physical systems and is widely adopted in a variety of domains, such as, electrical, mechanical, medical, thermal and fluid mechanics.…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
Reinforcement learning algorithms commonly seek to optimize policies for solving one particular task. How should we explore an unknown dynamical system such that the estimated model globally approximates the dynamics and allows us to solve…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Online Analytical Processing (OLAP) comprises tools and algorithms that allow querying multidimensional databases. It is based on the multidimensional model, where data can be seen as a cube, where each cell contains one or more measures…
The use of electrostatic ion beam traps require to set many potentials on the electrodes (ten in our case), making the tuning much more difficult than with quadrupole traps. In order to obtain the best trapping conditions, an analytical…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
Approximate computing frameworks configure applications so they can operate at a range of points in an accuracy-performance trade-off space. Prior work has introduced many frameworks to create approximate programs. As approximation…
This work introduces novel unconditionally stable operator splitting methods for solving the time dependent nonlinear Poisson-Boltzmann (NPB) equation for the electrostatic analysis of solvated biomolecules. In a pseudo-transient…
Linear polarization measurements provide access to two quantities, the degree (DOP) and the angle of polarization (AOP). The aim of this work is to give a complete and concise overview of how to analyze polarimetric measurements. We review…
Options on baskets (linear combinations) of assets are notoriously challenging to price using even the simplest log-normal continuous-time stochastic models for the individual assets. The paper [5] gives a closed form approximation formula…
Interactions between biomolecules, electrons and protons are essential to many fundamental processes sustaining life. It is therefore of interest to build mathematical models of these bioelectrical processes not only to enhance…
Trapped, laser-cooled atoms and ions are quantum systems which can be experimentally controlled with an as yet unmatched degree of precision. Due to the control of the motion and the internal degrees of freedom, these quantum systems can be…
Many modern solvers and program analyzers rely on non-monotone reasoning (e.g. negation-as-failure, speculative updates, backtracking) for which classical monotone fixed-point methods do not apply. The general problem of finding the fixed…
To be responsive to dynamically changing real-world environments, an intelligent agent needs to perform complex sequential decision-making tasks that are often guided by commonsense knowledge. The previous work on this line of research led…
We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unlike iterative Boltzmann inversion, the…