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Starting with the homogeneous Bethe-Salpeter equation for two fermions, we perform a 3D reduction using a series expansion around an unspecified positive-energy instantaneous approximation of the kernel. A second series expansion is made,…
A method is suggested for interpolating between small-variable and large-variable asymptotic expansions. The method is based on self-similar approximation theory resulting in self-similar root approximants. The latter are more general than…
The mass, or binding energy, is the basis property of the atomic nucleus. It determines its stability, and reaction and decay rates. Quantifying the nuclear binding is important for understanding the origin of elements in the universe. The…
This paper establishes a precise high-dimensional asymptotic theory for boosting on separable data, taking statistical and computational perspectives. We consider a high-dimensional setting where the number of features (weak learners) $p$…
Soft extrapolation refers to the problem of recovering a function from its samples, multiplied by a fast-decaying window and perturbed by an additive noise, over an interval which is potentially larger than the essential support of the…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
There is a growing use of neural network classifiers as unbinned, high-dimensional (and variable-dimensional) reweighting functions. To date, the focus has been on marginal reweighting, where a subset of features are used for reweighting…
We discuss a strategy of sparse approximation that is based on the use of an overcomplete basis, and evaluate its performance when a random matrix is used as this basis. A small combination of basis vectors is chosen from a given…
Diffuse atomic orbital basis sets have proven to be essential to obtain accurate interaction energies, especially in regard to non-covalent interactions. However, they also have a detrimental impact on the sparsity of the one-particle…
We study the excess mean square error (EMSE) above the minimum mean square error (MMSE) in large linear systems where the posterior mean estimator (PME) is evaluated with a postulated prior that differs from the true prior of the input…
The problem of extrapolation and interpolation of asymptotic series is considered. Several new variants of improving the accuracy of the self-similar approximants are suggested. The methods are illustrated by examples typical of chemical…
The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present…
Development of effective treatments in pediatric population poses unique scientific and ethical challenges in addition to the small population. In this regard, both the U.S. and E.U. regulations suggest a complementary strategy, pediatric…
The construction of computer models (mathematical models implemented in computer codes), with respect to observed phenomena, is usually undertaken by building different variants depending on modeller sensibility, and choosing the one…
In the literature, the optimization problem to identify a set of composite hypotheses H, which will yield the $k$ largest $P(H|S_e)$ where a composite hypothesis is an instantiation of all the nodes in the network except the evidence nodes…
The usual strategy for deducing the $\pi\mbox{--}\pi^\ast$ electronic energy (or optical bandgap) in a molecule with an "infinite" number of conjugated double bonds consists in fitting a function with some adjustable parameters to the…
Many modern semiempirical molecular orbital models are built on the neglect of diatomic differential overlap (NDDO) approximation. An in-depth understanding of this approximation is therefore indispensable to rationalize the success of…
In the first part of the series papers, we set out to answer the following question: given specific restrictions on a set of samplers, what kind of signal can be uniquely represented by the corresponding samples attained, as the foundation…
A potential can have features that do not reflect the dynamics of the system it describes but rather arise from the choice of interpolating fields used to define it. This is illustrated using a toy model of scattering with two coupled…
Collective variable-based enhanced sampling methods are routinely used on systems with metastable states, where high free energy barriers impede proper sampling of the free energy landscapes when using conventional molecular dynamics…