Related papers: PySlice: Routine Vibrational Electron Energy Loss …
Molecular vibrational spectroscopy with the scanning tunneling microscope is feasible but usually detects few vibrational modes. We harness sharp Yu-Shiba-Rusinov (YSR) states observed from molecules on a superconductor to significantly…
In modern-day astronomy, near-infrared, optical, and ultraviolet spectroscopy are indispensable for studying a wide range of phenomena, from measuring black hole masses to analyzing chemical abundances in stellar atmospheres. However,…
Vibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce mimyria, a modular and automated framework that…
Optical microscopy image plays an important role in scientific research through the direct visualization of the nanoworld, where the imaging mechanism is described as the convolution of the point spread function (PSF) and emitters. Based on…
Major advancements in fields as diverse as biology and quantum computing have relied on a multitude of microscopic techniques. All optical, electron and scanning probe microscopy advanced with new detector technologies and integration of…
We develop a fast method for computing the electrostatic energy and forces for a collection of charges in doubly-periodic slabs with jumps in the dielectric permittivity at the slab boundaries. Our method achieves spectral accuracy by using…
The Total Internal Reflection Ultrasonic Sensor (TIRUS) is a device especially aimed at detecting subsurface flaws in a tested specimen based on the frustrated total internal reflection of bulk ultrasonic waves in the sensor body [1]. In…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation…
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction, which searches for stable structures given a chemical…
Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…
We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations with those of the projector augmented…
Among polycyclic aromatic hydrocarbons, pyrene is widely used as an optical probe thanks to peculiar ultraviolet absorption and infrared emission features. Interestingly, this molecule is also an abundant component of the interstellar…
A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…
Traditional ultrasound simulators solve the wave equation to model pressure distribution fields, achieving high accuracy but requiring significant computational time and resources. To address this, ray tracing approaches have been…
Shear wave absolute vibro-elastography (S-WAVE) is an imaging technique that generates steady-state shear waves inside the tissue using multi-frequency excitation from an external vibration source. In this work, plane wave imaging is…
This work introduces PhaseForgePlus -- a computationally efficient, fully open-source workflow for physically-informed CALPHAD model generation and parameter fitting. Using the Pt-W system as an example, we show that the integration of…
Our understanding of the dynamics of the interstellar medium is informed by the study of the detailed velocity structure of emission line observations. One approach to study the velocity structure is to decompose the spectra into individual…
Precise needle alignment is essential for percutaneous needle insertion in robotic ultrasound-guided procedures. However, inherent challenges such as speckle noise, needle-like artifacts, and low image resolution make robust needle…
We describe the reduction of data taken with the PACS instrument on board the Herschel Space Observatory in the Science Demonstration Phase of the Herschel-ATLAS (H-ATLAS) survey, specifically data obtained for a 4x4-deg^2 region using…