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Helium-ion beams (HIB) focused to sub-nanometer scales have emerged as powerful tools for high-resolution imaging as well as nano-scale lithography, ion milling or deposition. Quantifying irradiation effects is essential for reliable device…
Machine learning interatomic potentials (MLIPs) are routinely used atomic simulations, but generating databases of atomic configurations used in fitting these models is a laborious process, requiring significant computational and human…
Spin states in semiconductors provide exceptionally stable and noise-resistant environments for qubits, positioning them as optimal candidates for reliable quantum computing technologies. The proposal to use nuclear and electronic spins of…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
Analyzing porous (nano)materials by the atom probe tomography has been notoriously difficult. The electrostatic pressure intensifies stress at voids which results in premature failure of the specimen, and the electrostatic field…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic structure, and hence, on the molecular properties.…
We employ a molecular dynamics (MD) study to explore pattern selection in binary fluid mixtures ($AB$) undergoing surface-directed spinodal decomposition on a chemically patterned amorphous substrate. We chose a checkerboard pattern with…
Down-scaling device dimensions to the nanometer range raises significant challenges to traditional device design, due to potential current leakage across nanoscale dimensions and the need to maintain reproducibility while dealing with…
A 10 wt.% nickel-steel has been developed for high pressures and low-temperature applications, due to its high strength, excellent toughness, and low ductile-to-brittle transition temperature (DBTT). Under dynamic loading conditions this…
An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with 10$^8$ atoms or 100-nm-scale materials. The mathematical foundation is generalized shifted linear equations…
Self-limiting assembly of particles represents the state-of-the-art controllability in nanomanufacturing processes where the assembly stops at a designated stage1,2, providing a desirable platform for applications requiring delicate…
Atom interferometers have a multitude of proposed applications in space including precise measurements of the Earth's gravitational field, in navigation & ranging, and in fundamental physics such as tests of the weak equivalence principle…
Time resolution is one of the most severe limitations of scanning probe microscopies (SPMs), since the typical image acquisition times are in the order of several seconds or even few minutes. As a consequence, the characterization of…
The reconfiguration of soft, deformable particles upon adsorption at the interface between two fluids underpins many aspects of their dynamics and interactions, ultimately controlling the macroscopic properties of particle monolayers of…
We demonstrate the fabrication of sharp nanopillars of high aspect ratio onto specialized atomic force microscopy (AFM) microcantilevers and their use for high-speed AFM of DNA and nucleoproteins in liquid. The fabrication technique uses…
A new methodology for fundamental studies of radiation effects in solids is herein introduced by using a plasma Focused Ion Beam (PFIB). The classical example of ion-induced amorphization of single-crystalline pure Si is used as a…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
Semiconductor-superconductor hybrids are commonly used in research on topological quantum computation. Traditionally, top-down approaches involving dry or wet etching are used to define the device geometry. These often aggressive processes…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…