Related papers: Free complement method with Gaussian expanded comp…
This paper introduces a new functional expansion framework that extends classical ideas beyond the Taylor series. Unlike traditional Taylor expansions based on local polynomial approximations, the proposed approach arises from exact…
A self-consistent formulation is proposed to generalize the HF scheme with the incorporation of screening effects. For this purpose in a first step, an energy functional is defined by the mean value for the full Hamiltonian, not in a Slater…
For predictive modeling relying on Bayesian inversion, fully independent, or ``mean-field'', Gaussian distributions are often used as approximate probability density functions in variational inference since the number of variational…
In this paper we propose the idea of expanding the space of variations in standard variational calculations for the energy by considering the wave function $\psi$ to be a functional of a set of functions $\chi: \psi = \psi[\chi]$, rather…
Optical absorption spectra of Frenkel excitons in random one-dimensional systems are presented. Two models of inhomogeneous broadening, arising from a Gaussian distribution of on-site energies, are considered. In one case the on-site…
We introduce a numerical method for the approximation of functions which are analytic on compact intervals, except at the endpoints. This method is based on variable transforms using particular parametrized exponential and…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
In this paper, we develop an arbitrary-order locking-free enriched Galerkin method for the linear elasticity problem using the stress-displacement formulation in both two and three dimensions. The method is based on the mixed discontinuous…
We propose flexible Gaussian representations for conditional cumulative distribution functions and give a concave likelihood criterion for their estimation. Optimal representations satisfy the monotonicity property of conditional cumulative…
In recent years, low-rank based tensor completion, which is a higher-order extension of matrix completion, has received considerable attention. However, the low-rank assumption is not sufficient for the recovery of visual data, such as…
A Bayesian method application to the deconvolution of EXAFS spectra is considered. It is shown that for purposes of EXAFS spectroscopy, from the infinitely large number of Bayesian solutions it is possible to determine an optimal range of…
We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of Density Functional Theory and the Embedded Dynamical Mean Field Theory. We show that in…
Metadynamics is an established sampling method aimed at reconstructing the free-energy surface relative to a set of appropriately chosen collective variables. In standard metadynamics the free-energy surface is filled by the addition of…
Incorporating feature selection into a classification or regression method often carries a number of advantages. In this paper we formalize feature selection specifically from a discriminative perspective of improving…
In this paper, we consider the challenge of maximizing an unknown function f for which evaluations are noisy and are acquired with high cost. An iterative procedure uses the previous measures to actively select the next estimation of f…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
We investigate the structure of ground-state heavy mesons within the light-front quark model, utilizing wave functions derived from the Single Gaussian Ansatz (SGA) and the Gaussian Expansion Method (GEM). By performing a $\chi^2$ fit to…
Spectra of the neutral heavy mesons, $\eta_c(1S,2S)$, $J/\psi$, $\psi(2S)$, $\eta_b(1S,2S,3S)$, $\Upsilon(1S,2S,3S)$, $D$, $D^\ast$, $B$, $B^\ast$, $B_s$ and $B_s^\ast$, in a homogeneous magnetic field are analyzed in a potential model of…
This contribution investigates the connection between isogeometric analysis and integral equation methods for full-wave electromagnetic problems up to the low-frequency limit. The proposed spline-based integral equation method allows for an…
We update the ingredients of the Gaussian streaming model (GSM) for the redshift-space clustering of biased tracers using the techniques of Lagrangian perturbation theory, effective field theory (EFT) and a generalized Lagrangian bias…