Related papers: Nonlocal van der Waals density functional made fas…
The growing families of two-dimensional crystals derived from naturally occurring van der Waals materials offer an unprecedented platform to investigate elusive physical phenomena and could be of use in a diverse range of devices. Of…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
Accurate approximation of a real-valued function depends on two aspects of the available data: the density of inputs within the domain of interest and the variation of the outputs over that domain. There are few methods for assessing…
A method for 3D interpolation between hard spheres is described. The function to be interpolated could be the charge density between atoms in condensed matter. Its electrostatic potential is found analytically, and so are various integrals.…
Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a…
Spectral data is routinely broadened in order to improve appearance, approximate a higher sampling level or model experimental measurement effects. While there has been extensive work in the signal processing field to develop efficient…
The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…
In this paper, we present a generic methodology for the efficient numerical approximation of the density function of the McKean-Vlasov SDEs. The weak error analysis for the projected process motivates us to combine the iterative Multilevel…
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all…
Van der Waals (vdW) superconductors remain superconducting down to the monolayer limit, enabling the exploration of emergent physical phenomena and functionality driven by reduced dimensionality. Here, we report the characterization of the…
We have set ourselves the task of obtaining the probability distribution function of the mass density of a self-gravitating isothermal compressible turbulent fluid from its physics. We have done this in the context of a new notion: the…
The electronic structure of high-quality van der Waals NiPS$_3$ crystals was studied using near-edge x-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES) in combination with density functional theory (DFT)…
For high dimensional problems, such as approximation and integration, one cannot afford to sample on a grid because of the curse of dimensionality. An attractive alternative is to sample on a low discrepancy set, such as an integration…
Distributed inference/estimation in Bayesian framework in the context of sensor networks has recently received much attention due to its broad applicability. The variational Bayesian (VB) algorithm is a technique for approximating…
We consider the problem of numerically integrating functions with hyperplane discontinuities over the entire Euclidean space in many dimensions. We describe a simple process through which the Euclidean space is partitioned into simplices on…
This study debuts a new spline dimensional decomposition (SDD) for uncertainty quantification analysis of high-dimensional functions, including those endowed with high nonlinearity and nonsmoothness, if they exist, in a proficient manner.…
In this paper, we concentrate on new methodologies for copulas introduced and developed by Joe, Cooke, Bedford, Kurowica, Daneshkhah and others on the new class of graphical models called vines as a way of constructing higher dimensional…
We present the method of Direct van der Waals simulation (DVS) to study computationally flows with liquid-vapor phase transformations. Our approach is based on a novel discretization of the Navier-Stokes-Korteweg equations, that couple flow…
Ordering of the two incommensurate charge density waves (CDW), $\mathbf{q_1}$ = (0.0, 0.243, 0.0) and $\mathbf{q_2}$ = (0.5, 0.263,0.5) in the quasi-one-dimensional NbSe$_3$ structure is studied by means of low temperature scanning…
The modeling of conformations and dynamics of (bio)polymers is of primary importance for understanding physicochemical properties of soft matter. Although short-range interactions such as covalent and hydrogen bonding control the local…