Related papers: Projected Augmented Waves (PAW) motivated mixed ba…
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…
Many extensions of the Standard Model propose the existence of new particles or forces, aiming to answer mysteries such as the identity of the elusive dark matter. Atomic-based detectors are at the forefront of technologies designed to…
Optical parametric oscillations (OPOs) - a non-linear process involving the coherent coupling of an optically excited two particle pump state to a signal and an idler states with different energies - is a relevant mechanism for optical…
We introduce a new approach to the study of modulation of high-frequency periodic wave patterns, based on pseudodifferential analysis, multi-scale expansion, and Kreiss symmetrizer estimates like those in hyperbolic and hyperbolic-parabolic…
The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…
There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), in momentum-space (plane waves), or in both components of…
The rising need for hybrid physical platforms has triggered a renewed interest for the development of agile radio-frequency phononic circuits with complex functionalities. The combination of travelling waves with resonant mechanical…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Particle-in-Cell (PIC) simulations are widely used for modeling plasma kinetics by tracking discrete particle dynamics. However, their computational cost remains prohibitively high, due to the need to simulate large numbers of particles to…
In the FIRST PART we present simple introductions to gaussian and Bessel waves, and to the Localized Waves (LW), pulses or beams, showing the important properties of the latter, and their applications whenever a role is played by a…
We study small field models of inflation, which, against previous expectations, yield significant Gravitational Wave (GW) signal while reproducing other measured observable quantities in the Cosmic Microwave Background (CMB). We numerically…
Explicitly correlated methods such as MP2-F12 and CCSD(F12*) exhibit much faster basis set convergence (asymptotically $\propto L^{-7}$, with L the highest angular momentum) than orbital-only approaches. Yet it has been pointed out that…
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…
The detection and estimation of gravitational wave (GW) signals belonging to a parameterized family of waveforms requires, in general, the numerical maximization of a data-dependent function of the signal parameters. Due to noise in the…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
We develop a new projected wave function approach which is based on projection operators in the form of matrix-product operators (MPOs). Our approach allows to variationally improve the short range entanglement of a given trial wave…
Wavefunctions for large electron numbers $N$ are plagued by the Exponential Wall Problem (EWP), i.e., an exponential increase in the dimensions of Hilbert space with $N$. Therefore they loose their meaning for macroscopic systems, a point…
Strongly correlated materials are a natural target for fault-tolerant quantum computers, but they require tools beyond those developed for molecules. Electronic wavefunctions vary rapidly near nuclei yet remain delocalized across many unit…