Related papers: Awkt: A Physicochemical Parameter Estimation Tool …

We propose an estimation methodology for a semiparametric quantile factor panel model. We provide tools for inference that are robust to the existence of moments and to the form of weak cross-sectional dependence in the idiosyncratic error…

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…

Achieving ultimate bounds in estimation processes is the main objective of quantum metrology. In this context, several problems require measurement of multiple parameters by employing only a limited amount of resources. To this end,…

SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: 1) atomic and molecular absorption spectra,…

To study the fundamental physics of complex multiphase flow systems using advanced measurement techniques, especially the electrical capacitance tomography (ECT) approach, this article carries out an initial literature review of the ECT…

We propose a simple method to estimate the parameters of a continuously measured quantum system, by fitting correlation functions of the measured signal. We demonstrate the approach in simulation, both on toy examples and on a recent…

A quantum trajectory describes the evolution of a quantum system undergoing indirect measurement. In the discrete-time setting, the state of the system is updated by applying Kraus operators according to the measurement results. From an…

Electrochemical hybrid battery models have major potential to enable advanced physics-based control, diagnostic, and prognostic features for next-generation lithium-ion battery management systems. This is due to the physical significance of…

We present a quantum algorithm to estimate parameters at the quantum metrology limit using deterministic quantum computation with one bit. When the interactions occurring in a quantum system are described by a Hamiltonian $H= \theta H_0$,…

Many optimization problems in electrical engineering consider a large number of design parameters. A sensitivity analysis identifies the design parameters with the strongest influence on the problem of interest. This paper introduces the…

Quantum Phase Estimation (QPE) is a cornerstone algorithm for fault-tolerant quantum computation, especially for electronic structure calculations of chemical systems. To accommodate the diverse characteristics of quantum chemical systems,…

Atomic probe tomography (APT), based on the work of Erwin Mueller, is able to generate three-dimensional chemical maps in atomic resolution. The required instruments for APT have evolved over the last 20 years from an experimental to an…

In this paper, we address the problem of online parameter estimation of a Proton Exchange Membrane Fuel Cell (PEMFC) polarization curve, that is the static relation between the voltage and the current of the PEMFC. The task of designing…

We present the Quantum Hamiltonian Analysis Toolkit (QHAT), a newly developed application that provides a user-friendly interface for studying Hamiltonians and performing Hamiltonian simulation on fault-tolerant quantum computers. QHAT…

In cryo-electron microscopy, accurate particle localization and classification are imperative. Recent deep learning solutions, though successful, require extensive training data sets. The protracted generation time of physics-based models,…

We consider the problem of quantum multi-parameter estimation with experimental constraints and formulate the solution in terms of a convex optimization. Specifically, we outline an efficient method to identify the optimal strategy for…

The algorithm of modified wavelet analysis is discussed. It is based on the weighted least squares approximation. Contrary to the Gaussian as a weight function, we propose to use a compact weight function. The accuracy estimates using the…

In this paper, we discuss adaptive approximations of an elliptic eigenvalue optimization problem in a phase-field setting by a conforming finite element method. An adaptive algorithm is proposed and implemented in several two dimensional…

A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…

Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research. However, it remains difficult to set up these calculations…