Related papers: Robust ab initio calculation of condensed matter: …
This paper concerns a spectral estimation problem in which we want to find a spectral density function that is consistent with estimated second-order statistics. It is an inverse problem admitting multiple solutions, and selection of a…
In order to reconstruct the initial conditions of the universe it is important to devise a method that can efficiently constrain the shape of the power spectrum of primordial matter density fluctuations in a model-independent way from data.…
Finding a computationally efficient algorithm for the inverse continuous wavelet transform is a fundamental topic in applications. In this paper, we show the convergence of the inverse wavelet transform.
Precise determination of the solid-state microstructure of semiconducting polymers is of paramount importance for the further development of these materials in various organic electronic technologies. Yet, prior characterization of the…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to…
The general and practical inversion of diffraction data-producing a computer model correctly representing the material explored - is an important unsolved problem for disordered materials. Such modeling should proceed by using our full…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We present a new Bayesian methodology to learn the unknown material density of a given sample by inverting its two-dimensional images that are taken with a Scanning Electron Microscope. An image results from a sequence of projections of the…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
By using the notion of wavelength- and angle-averaged reflectance, we assess in a systematic way the performance of finite omnidirectional reflectors. We put forward how this concept can be employed to optimize omnidirectional capabilities.…
Some general remarks about integral transform approaches to response functions are made. Their advantage for calculating cross sections at energies in the continuum is stressed. In particular we discuss the class of kernels that allow…
A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
The wavelet analysis technique is a powerful tool and is widely used in broad disciplines of engineering, technology, and sciences. In this work, we present a novel scheme of constructing continuous wavelet functions, in which the wavelet…
We perform the first high-throughput search and evaluation of materials that can serve as excellent low-mass dark matter detectors. Using properties of close to one thousand materials from the Materials Project database, we project the…
The wave-function-matching (WFM) technique for first-principles transport-property calculations was modified by S\o{}rensen {\it et al.} so as to exclude rapidly decreasing evanescent waves [S\o{}rensen {\it et al.}, Phys. Rev. B {\bf 77},…
Building on recent developments in electronic-structure methods, we define and calculate the flexoelectric response of two-dimensional (2D) materials fully from first principles. In particular, we show that the open-circuit voltage response…
We outline a procedure for obtaining the electron-phonon spectral density by inversion of optical conductivity data, a process very similar in spirit to the McMillan-Rowell inversion of tunelling data. We assume both electron-impurity…