Consider F is an element of C(RxX,Y) such that F(lambda, 0) = 0 for all lambda is an element of R, where X and Y are Banach spaces. Bifurcation from the line Rx{0} of trivial solutions is investigated in cases where F(lambda, center dot ) need not be Frech ...
Vibrational fingerprints of molecules and lowdimension materials can be traced with subnanometer resolution by performing Tip-enhanced Raman spectroscopy (TERS) in a localization of light in the plasmonic nanocavity of the STM enables high spatial resoluti ...
Deep neural networks have amply demonstrated their prowess but estimating the reliability of their predictions remains challenging. Deep Ensembles are widely considered as being one of the best methods for generating uncertainty estimates but are very expe ...
We generalize the fixed-point property for discrete groups acting on convex cones given by Monod in [23] to topological groups. At first, we focus on describing this fixed-point property from a functional point of view, and then we look at the class of gro ...
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...
In every dimension d >= 2, we give an explicit formula that expresses the values of any Schwartz function on R-d only in terms of its restrictions, and the restrictions of its Fourier transform, to all origin-centered spheres whose radius is the square roo ...
We study a fixed point property for linear actions of discrete groups on weakly complete convex proper cones in locally convex topological vector spaces. We search to understand the class of discrete groups which enjoys this property and we try to generali ...
Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...
The parallel Schwarz method (PSM) is an overlapping domain decomposition (DD) method to solve partial differential equations (PDEs). Similarly to classical nonoverlapping DD methods, the PSM admits a substructured formulation, that is, it can be formulated ...
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...
The objective of this thesis is to provide a mathematical and computational framework for the proactive maintenance of complex systems with a particular application to structural health monitoring (SHM). SHM techniques rely primarily on sensor responses to ...
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...
We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving “hidden” additional fermionic deg ...
An integer program (IP) is a problem of the form min{f(x):Ax=b,l≤x≤u,x∈Zn}, where A∈Zm×n, b∈Zm, l,u∈Zn, and f:Zn→Z is a separable convex objective function.
The problem o ...
Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...
