Related papers: First-principles-derived effective mass approximat…
The reason why the effective-mass approximation, derived for wave packets constructed from infinite-periodic-systems' wave functions, works so well with nanoscopic structures, has been an enigma and a challenge for theorists. To explain and…
We used numerical simulations based on the finite element method (FEM) to calculate both the amplitude and phase information of the scattered electric field from random rough surfaces, which can be directly compared to ellipsometric…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Recent astronomical observations, nuclear-reaction experiments, and microscopic calculations have placed new constraints on the nuclear equation of state (EoS) and revealed that most nuclear structure models fail to satisfy those…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but…
In this paper, we demonstrate a computationally efficient new approach based on deep learning (DL) techniques for analysis, design, and optimization of electromagnetic (EM) nanostructures. We use the strong correlation among features of a…
In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We explore the potential of optical intensity interferometry to extract angularly resolved information from supernova explosions, introducing the "expanding ejecta method" (EEM) as a robust alternative to the classical expanding photosphere…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold…
The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…