Related papers: Simulating Ultrafast Transient Absorption Spectra …
Tip-enhanced Raman spectroscopy (TERS) is a valuable method for surface analysis with nanometer to angstrom-scale resolution, however, the accurate simulation of particular TERS signals remains a computational challenge. We present a unique…
Recently it has been shown that precise dose control and an increase in the overall acquisition speed of atomic resolution scanning transmission electron microscope (STEM) images can be achieved by acquiring only a small fraction of the…
To develop a quantitative reaction simulator, data assimilation was performed using high-resolution time-of-flight mass spectrometry (TOF-MS) data applied to GaN metalorganic vapor phase epitaxy system. Incorporating ab initio knowledge…
In this paper, we explore cooperative sensing and communication within cell-free integrated sensing and communication (ISAC) systems. Specifically, multiple transmit access points (APs) collaboratively serve multiple communication users…
Today's scientific simulations require significant data volume reduction because of the enormous amounts of data produced and the limited I/O bandwidth and storage space. Error-bounded lossy compression has been considered one of the most…
We explore stimulated photo-association in the context of attosecond pump-probe schemes of atomic matter. An attosecond pulse -- the probe -- is used to induce photo-association of an electronic wave packet which had been created before,…
Attosecond transient absorption spectroscopy (ATAS) is becoming an indispensable and powerful tool in the emerging field of attochemistry, while the interpretation of measurements often requires full considerations of the coupling among…
Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…
Resonant Raman excitation by ultrafast vacuum ultraviolet laser pulses is a powerful means to study electron dynamics in molecules, but experiments must contend with linear background ionization: frequencies high enough to reach resonant…
Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into key dynamical events experiments cannot easily capture.…
The high cost of density functional theory has hitherto limited the ab initio prediction of equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science…
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces,…
The recent development of multidimensional ultrafast spectroscopy techniques calls for the introduction of computational schemes that allow for the simulation of such experiments and the interpretation of the corresponding results from a…
The atomistic resolution recently achieved by ultrafast spectroscopies demands corresponding theoretical advances. Real-time time-dependent density-functional theory (RT-TDDFT) with Ehrenfest dynamics offers an optimal trade-off between…
This paper deals with the modeling of non-stationary signals, from the point of view of signal synthesis. A class of random, non-stationary signals, generated by synthesis from a random timescale representation, is introduced and studied.…
Iron-based superconductors, a cornerstone of low-temperature physics, have been the subject of numerous theoretical models aimed at deciphering their complex behavior. In this study, we present a comprehensive approach that amalgamates…
Tactile sensing presents a promising opportunity for enhancing the interaction capabilities of today's robots. BioTac is a commonly used tactile sensor that enables robots to perceive and respond to physical tactile stimuli. However, the…
Ultrafast pump-probe measurements of plasmonic nanostructures probe the non-equilibrium behavior of excited carriers, which involves several competing effects obscured in typical empirical analyses. Here we present pump-probe measurements…
A type-II InAs/AlAs$_{0.16}$Sb$_{0.84}$ multiple-quantum well sample is investigated for the photoexcited carrier dynamics as a function of excitation photon energy and lattice temperature. Time-resolved measurements are performed using a…
In the human hand, high-density contact information provided by afferent neurons is essential for many human grasping and manipulation capabilities. In contrast, robotic tactile sensors, including the state-of-the-art SynTouch BioTac, are…