Related papers: Robust ab initio calculation of condensed matter: …
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…
A new integration method drastically improves the efficiency of the dark matter direct detection calculation. In this work I introduce a complete, orthogonal basis of spherical wavelet-harmonic functions, designed for the new vector space…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
The ability to design passive structures that perform different operations on different electromagnetic fields is key to many technologies, from beam-steering to optical computing. While many techniques have been developed to optimise…
The present study deals with total internal reflection of a plane electromagnetic wave at an infinite plane boundary between a transparent medium and an amplifying or attenuating lower-index medium. Solutions of Maxwell's equations are…
We introduce a data-driven framework for approximating the convex set of $N$-representable two-electron reduced density matrices (2-RDMs). Traditional approaches characterize this set through linear matrix inequalities that define its…
The electronic response of a composite consisting of aligned metallic cylinders in vacuum is investigated, on the basis of photonic band structure calculations. The effective long-wavelength dielectric response function is computed, as a…
Purpose: Electron density is the most important tissue property influencing photon and ion dose distributions in radiotherapy patients. Dual-energy computed tomography (DECT) enables the determination of electron density by combining the…
Functional data that are nonnegative and have a constrained integral can be considered as samples of one-dimensional density functions. Such data are ubiquitous. Due to the inherent constraints, densities do not live in a vector space and,…
Defect detection by ultrasonic method is limited by the pulse width. Resolution can be improved through a deconvolution process with a priori information of the pulse or by its estimation. In this paper a regularization of the Wiener filter…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
This paper deals with the solution of Maxwell's equations to model the electromagnetic fields in the case of a layered earth. The integrals involved in the solution are approximated by means of a novel approach based on the splitting of the…
We lay the foundations for a new fast method to reconstruct the electron density in x-ray scanning applications using measurements in the dark field. This approach is applied to a type of machine configuration with fixed energy sensitive…
We propose to quantify the "correlation" inherent in a many-electron (or many-fermion) wavefunction by comparing it to the unique uncorrelated state that has the same single-particle density operator as it does.
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…