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Here a new microscopic method is proposed to image and characterize very thin samples like few-layer materials, organic molecules, and nanostructures with nanometer or sub-nanometer resolution using electron beams of energies lower than 20…
Finding reliably and efficiently the spectrum of the resonant states of an optical system under varying parameters of the medium surrounding it is a technologically important task, primarily due to various sensing applications.…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
Inelastic proton scattering at energies of a few hundred MeV and extreme forward angles selectively excites the isovector spin-flip M1 (IVSM1) resonance. A method based on isospin symmetry is presented to extract its electromagnetic…
A model potential previously developed for the ammonia molecule is treated in a single-center partial-wave approximation in analogy with a self-consistent field method developed by Moccia. The latter was used in a number of collision…
Monte Carlo methods are widely used to estimate observables in many-body quantum systems. However, conventional sampling schemes often require a large number of samples to achieve sufficient accuracy. In this work we propose the…
Quantum state tomography (QST) is the gold standard technique for obtaining an estimate for the state of small quantum systems in the laboratory. Its application to systems with more than a few constituents (e.g. particles) soon becomes…
Coupling a single spin to high-frequency mechanical motion is a fundamental bottleneck of applications such as quantum sensing, intermediate and long-distance spin-spin coupling, and classical and quantum information processing. Previous…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
Microplastics are increasingly recognized as a global environmental health threat, yet their detection and characterization remain constrained by the cost, form factor, and throughput of existing analytical tools. Portable…
Electron microscopy has enabled many scientific breakthroughs across multiple fields. A key challenge is the tuning of microscope parameters based on images to overcome optical aberrations that deteriorate image quality. This calibration…
This paper proposes a novel approach to generate samples from target distributions that are difficult to sample from using Markov Chain Monte Carlo (MCMC) methods. Traditional MCMC algorithms often face slow convergence due to the…
We present a numerical implementation of the infinite-range exterior complex scaling (irECS) [Phys. Rev. A 81, 053845 (2010)] as an efficient absorbing boundary to the time-dependent complete-active-space self-consistent field (TD-CASSCF)…
We derive exact strong-contrast expansions for the effective dielectric tensor $\epeff$ of electromagnetic waves propagating in a two-phase composite random medium with isotropic components explicitly in terms of certain integrals over the…
The three-dimensional electrostatic field configuration in gas ionization detectors has been simulated using an efficient and precise nearly exact boundary element method (NEBEM) solver set up to solve an integral equation of the first…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We incorporate a solver for the fragment problem with accuracy beyond coupled cluster singles and doubles (CCSD) into the previously proposed static embedding framework, MPCC. To this end, we employ a CCSDT solver for the fragment…
A lesser-known but powerful application of parabolic equation methods is to the target scattering problem. In this paper, we use noncanonically shaped objects to establish the limits of applicability of the traditional approach, and…
Potential resonances are usually investigated either directly in the complex energy plane or indirectly in the complex angular momentum plane. Another formulation complementing these two is presented in this work. It is an indirect method…
The development of four-dimensional (4D) scanning transmission electron microscopy (STEM) using fast detectors has opened-up new avenues for addressing some of long-standing challenges in electron imaging. One of these challenges is how to…