相关论文: A Bayesian Approach for the Determination of the C…

A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…

We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…

We discuss a Bayesian methodology for the solution of the inverse problem underlying the determination of parton distribution functions (PDFs). In our approach, Gaussian Processes (GPs) are used to model the PDF prior, while Bayes theorem…

In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT Schrodinger equation due to electron…

In a variety of scientific applications we wish to characterize a physical system using measurements or observations. This often requires us to solve an inverse problem, which usually has non-unique solutions so uncertainty must be…

Depending on the recent experiments and some new way of explaining electron we have developed here equations for velocities of different mode with the charge density. This includes as well how the charge-density can be distributed in the…

The number of modes in a probability density function is representative of the complexity of a model and can also be viewed as the number of subpopulations. Despite its relevance, there has been limited research in this area. A novel…

A new method of the phase determination in X-ray crystallography is proposed. The method is based on the so-called "minimum charge" principle, recently suggested by Elser. The electron density function $\rho$ is sought in the form…

The Bayesian approach to the prediction of particle type given measurements of particle location is explored, using a parametric model whose prior is based on the transformation group. Two types of particle are considered, and locations are…

The standard approach to Bayesian inference is based on the assumption that the distribution of the data belongs to the chosen model class. However, even a small violation of this assumption can have a large impact on the outcome of a…

We present an introduction to some concepts of Bayesian data analysis in the context of atomic physics. Starting from basic rules of probability, we present the Bayes' theorem and its applications. In particular we discuss about how to…

Constitutive model discovery refers to the task of identifying an appropriate model structure, usually from a predefined model library, while simultaneously inferring its material parameters. The data used for model discovery are measured…

Background: Analyses of elastic scattering with the optical model (OMP) are widely used in nuclear reactions. Purpose: Previous work compared a traditional frequentist approach and a Bayesian approach to quantify uncertainties in the OMP.…

The parametric bootstrap can be used for the efficient computation of Bayes posterior distributions. Importance sampling formulas take on an easy form relating to the deviance in exponential families and are particularly simple starting…

We consider a 2D ballistic and quasi-ballistic structures with spin-orbit-related splitting of the electron spectrum. The ballistic region is attached to the leads with a voltage applied between them. We calculate the edge spin density…

1. Introduction 2. Charged chains at infinite dilution - asymptotic properties 2.1 Definition of the model and Flory-like calculation 2.2 Variational approaches 2.3 Renormalization group calculations 2.4 Screening of electrostatic…

Decision theory does not traditionally include uncertainty over utility functions. We argue that the a person's utility value for a given outcome can be treated as we treat other domain attributes: as a random variable with a density…

The Poisson-Boltzmann equation for a strongly charged plate inside a generic charge-asymmetric electrolyte is solved using the method of asymptotic matching. Both near field and far field asymptotic behaviors of the potential are…

Bayesian Networks (BN) provide robust probabilistic methods of reasoning under uncertainty, but despite their formal grounds are strictly based on the notion of conditional dependence, not much attention has been paid so far to their use in…

Bayesian inference provides a principled way of estimating the parameters of a stochastic process that is observed discretely in time. The overdamped Brownian motion of a particle confined in an optical trap is generally modelled by the…