Related papers: Molecular structure refinement by direct fitting o…
The field of research on magnetic van der Waals compounds -- a special subclass of quasi-two-dimensional materials -- is currently rapidly expanding due to the relevance of these compounds to fundamental research where they serve as a…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Molecular spin clusters are mesoscopic systems whose structural and physical features can be tailored at the synthetic level. Besides, their quantum behavior is directly accessible in laboratory and their magnetic properties can be…
Coherent control of individual atomic and molecular spins on surfaces has recently been demonstrated by using electron spin resonance (ESR) in a scanning tunneling microscope (STM). Here we present a combined experimental and modeling study…
A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…
Nuclear electric resonance (NER) spectroscopy is currently experiencing a revival as a tool for nuclear spin-based quantum computing. Compared to magnetic or electric fields, local electron density fluctuations caused by changes in the…
We study spectral algorithms in the setting where kernels are learned from data. We introduce the effective span dimension (ESD), an alignment-sensitive complexity measure that depends jointly on the signal, spectrum, and noise level…
The optical cross sections of plasmonic nanoparticles are intricately linked to the morphology of the particle. If this connection can be made accurately enough, it would become possible to determine a particles shape solely from its…
Electron spin resonance (ESR) is a powerful tool for characterizing and manipulating spin systems, but commercial ESR spectrometers can be expensive and designed to work in narrow frequency bands. This work presents an inexpensive…
Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable because they readily…
The spintronic properties of magnetic molecules have attracted significant scientific attention. Special emphasis has been placed on the qubit for quantum information processing. The single molecule magnet, bis(phthalocyaninato (Pc))…
Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…
Many areas of chemistry are devoted to the challenge of understanding, predicting, and controlling the behavior of strongly localized electrons. Examples include molecular magnetism and luminescence, color centers in crystals,…
Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…
We develop a semi-classical approximation to electron spin resonance in quantum spin systems, based on the rotor or non-linear sigma model. The classical time evolution is studied using molec- ular dynamics while random initial conditions…
In this paper, we report on simulations of an Electron Spin Resonance (ESR) RF control line for semiconductor electron spin qubits. The simulation includes both the ESR line characteristics (geometry and configuration, stack and material…
The determination of the energy spectra of small spin systems as for instance given by magnetic molecules is a demanding numerical problem. In this work we review numerical approaches to diagonalize the Heisenberg Hamiltonian that employ…
Electron paramagnetic resonance (EPR) spectroscopy is an important technology in physics, chemistry, materials science, and biology. Sensitive detection with a small sample volume is a key objective in these areas, because it is crucial,…