Related papers: A Mixed Basis Density Functional Approach for Low …
In some cases, computational benefit can be gained by exploring the hyper parameter space using a deterministic set of grid points instead of a Markov chain. We view this as a numerical integration problem and make three unique…
Generalized sampling consists in the recovery of a function $f$, from the samples of the responses of a collection of linear shift-invariant systems to the input $f$. The reconstructed function is typically a member of a finitely generated…
This paper presents a novel mass-conservative mixed multiscale method for solving flow equations in heterogeneous porous media. The media properties (the permeability) contain multiple scales and high contrast. The proposed method solves…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
A density-functional approach on the hexagonal graphene lattice is developed using an exact numerical solution to the Hubbard model as the reference system. Both nearest-neighbour and up to third nearest-neighbour hoppings are considered…
In the paper, we give methods of construction of dual bases for the B-spline basis and truncated power basis. Explicit formulas for the dual B-spline basis are obtained using the Legendre-like orthogonal basis of the polynomial spline space…
Porous structures are intricate solid materials with numerous small pores, extensively used in fields like medicine, chemical engineering, and aerospace. However, the design of such structures using computer-aided tools is a time-consuming…
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
We propose an improvement of the basis for the solution of the stationary two-centre Dirac equation in Cassini coordinates using the finite-basis-set method presented in Ref. [1]. For the calculations in Ref. [1], we constructed the basis…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
Probability density functions form a specific class of functional data objects with intrinsic properties of scale invariance and relative scale characterized by the unit integral constraint. The Bayes spaces methodology respects their…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
Reconfigurable intelligent surfaces (RISs) allow controlling the propagation environment in wireless networks by tuning multiple reflecting elements. RISs have been traditionally realized through single connected architectures,…
Deploying massive number of antennas at the base station side can boost the cellular system performance dramatically. Meanwhile, it however involves significant additional radio-frequency (RF) front-end complexity, hardware cost and power…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We consider the problem of coordinated multi- cell downlink beamforming in massive multiple input multiple output (MIMO) systems consisting of N cells, Nt antennas per base station (BS) and K user terminals (UTs) per cell. Specifically, we…
Functional data analysis is typically performed in two steps: first, functionally representing discrete observations, and then applying functional methods to the so-represented data. The initial choice of a functional representation may…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
In the framework of mapped pseudospectral methods, we introduce a new polynomial-type mapping function in order to describe accurately the dynamics of systems developing almost singular structures. Using error criteria related to the…
This work relates the framework of model-based clustering for spatial functional data where the data are surfaces. We first introduce a Bayesian spatial spline regression model with mixed-effects (BSSR) for modeling spatial function data.…