Related papers: Molecular structure refinement by direct fitting o…
Precise control and study of molecules is challenging due to the variety of internal degrees of freedom and local coordinates that are typically not controlled in an experiment. Employing quantum gas microscopy to position and resolve the…
Efforts to map atomic-scale chemistry at low doses with minimal noise using electron microscopes are fundamentally limited by inelastic interactions. Here, fused multi-modal electron microscopy offers high signal-to-noise ratio (SNR)…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
While electron microscopy offers crucial atomic-resolution insights into structure-property relationships, radiation damage severely limits its use on beam-sensitive materials like proteins and 2D materials. To overcome this challenge, we…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
In order to function reliably, synthetic molecular circuits require mechanisms that allow them to adapt to environmental disturbances. Least mean squares (LMS) schemes, such as commonly encountered in signal processing and control, provide…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
Echo-based spectroscopy of the superhyperfine interaction of an electronic spin with nuclear spins in its surroundings enables detailed insights into the microscopic magnetic environment of spins in solids. Still, it is an outstanding…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
We describe a fully broadband approach for electron spin resonance (ESR) experiments where it is possible to not only tune the magnetic field but also the frequency continuously over wide ranges. Here a metallic coplanar transmission line…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…
Magnetic media remain a key in information storage and processing. The continuous increase of storage densities and the desire for quantum memories and computers pushes the limits of magnetic characterisation techniques. Ultimately, a tool…
We propose and theoretically analyze a new vibrational spectroscopy, termed electron- and light-induced stimulated Raman (ELISR) scattering, that combines the high spatial resolution of electron microscopy with the molecular sensitivity of…
Reconfigurable photonic circuits have applications ranging from next-generation computer architectures to quantum networks, coherent radar and optical metamaterials. However, complete reconfigurability is only currently practical on…
The elementary excitations of quantum spin systems have generally the nature of weakly interacting bosonic quasi-particles, generated by local operators acting on the ground state. Nonetheless in one spatial dimension the nature of the…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
The interaction between spins in coupled quantum dots is revealed in distinct fine structure patterns in the measured optical spectra of InAs/GaAs double quantum dot molecules containing zero, one, or two excess holes. The fine structure is…
We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train…