Related papers: Accurate computation of chemical contrast in field…
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials' properties, remains a formidable challenge. Here, we propose a new approach to chemistry-sensitive field-ion…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
The Kohn-Sham method uses a single model system, and corrects it by a density functional the exact user friendly expression of which is not known and is replaced by an approximated, usable, model. We propose to use instead more than one…
Electronic structure theory calculations offer an understanding of matter at the quantum level, complementing experimental studies in materials science and chemistry. One of the most widely used methods, density functional theory (DFT),…
We present a new algorithm, FRiM (FRactal Iterative Method), aiming at the reconstruction of the optical wavefront from measurements provided by a wavefront sensor. As our application is adaptive optics on extremely large telescopes, our…
Atom probe tomography (APT) helps elucidate the link between the nanoscale chemical variations and physical properties, but it has limited structural resolution. Field ion microscopy (FIM), a predecessor technique to APT, is capable of…
This article presents a numerical model dedicated to the simulation of field ion microscopy (FIM). FIM was the first technique to image individual atoms on the surface of a material. By a careful control of the field evaporation of the…
Field ion microscopy (FIM) allows to image individual surface atoms by exploiting the effect of an intense electric field. Widespread use of atomic resolution imaging by FIM has been hampered by a lack of efficient image processing/data…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
Spectral domain optical coherence tomography (OCT) offers high resolution multidimensional imaging, but generally suffers from defocussing, intensity falloff and shot noise, causing artifacts and image degradation along the imaging depth.…
We present a method used to intuitively interpret the STM contrast by investigating individual wave functions originating from the substrate and tip side. We use localized basis orbital density functional theory, and propagate the wave…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
In Part I of this diptych, we outline the parallel mode of differential phase contrast (TEM-DPC), which uses real-space distortion of Fresnel images arising from electrostatic or magnetostatic fields to quantify the phase gradient of…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
Differential phase contrast interior tomography allows for reconstruction of a refractive index distribution over a region of interest (ROI) for visualization and analysis of internal structures inside a large biological specimen. In this…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
We investigated insulating Cu$_2$N islands grown on Cu(100) by means of combined scanning tunneling microscopy and atomic force microscopy with two vastly different tips: a bare metal tip and a CO-terminated tip. We use scanning tunneling…
This paper presents a novel Direct Integration Theorem (DIT), derived as a non-trivial corollary of the classical Central Slice Theorem (CST). The DIT provides a mathematically consistent transition from the continuous to the discrete…
Calculating dynamical diffraction patterns for X-ray topography and similar x-ray scattering-imaging techniques require the numerical integration of the Takagi-Taupin equations. This is usually performed with a simple second order finite…