Related papers: RASCBEC: RAman Spectroscopy Calculation via Born E…
Semiconductor device models are essential to understand the charge transport in thin film transistors (TFTs). Using these TFT models to draw inference involves estimating parameters used to fit to the experimental data. These experimental…
The Bethe-Salpeter equation (BSE) is a reliable model for estimating the absorption spectra in molecules and solids on the basis of accurate calculation of the excited states from first principles. This challenging task includes calculation…
First principles computations of Raman intensities were performed for perovskite-family compound CaAl$_{1/2}$Nb$_{1/2}$O$_3$ (CAN). This compound features 1:1 (NaCl-type) ordering of Al and Nb superimposed onto the $b^-b^-c+$ octahedral…
Ultrafast lasers have become one of the most powerful tools in coherent nonlinear optical spectroscopy. Short pulses enable direct observation of fast molecular dynamics, whereas broad spectral bandwidth offers ways of controlling nonlinear…
We propose an efficient and model independent method for reconstructing the primordial power spectrum from Cosmic Microwave Background (CMB) and large scale structure observations. The algorithm is based on a Monte Carlo principle and…
Structured statistical estimation problems are often solved by Conditional Gradient (CG) type methods to avoid the computationally expensive projection operation. However, the existing CG type methods are not robust to data corruption. To…
A PLASEN (Precision LAser Spectroscopy for Exotic Nuclei) system, consisting of a compact radio-frequency quadrupole cooler-buncher (RFQ-cb) and a collinear resonance ionization spectroscopy setup, has now been fully commissioned with…
The energy dissipation law and the maximum bound principle (MBP) are two important physical features of the well-known Allen-Cahn equation. While some commonly-used first-order time stepping schemes have turned out to preserve…
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include…
Nanopore sequencing technologies continue to advance rapidly, offering critical benefits such as real-time analysis, the ability to sequence extremely long DNA fragments (up to millions of bases in a single read), and the option to…
Transient absorption spectroscopy (TAS) is among the most common ultrafast photochemical experiments, but its interpretation remains challenging. In this work, we present an efficient and robust method for simulating TAS signals from first…
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
Raman spectroscopy is a powerful tool for material characterization. However, careful preprocessing is required for the identification and handling of noise, baseline drift, and random spikes. This paper presents a comprehensive approach to…
High precision measurements of the Cosmic Microwave Background (CMB) anisotropies, as can be expected from the Planck satellite, will require high-accuracy theoretical predictions as well. One possible source of theoretical uncertainty is…
The inelastic light scattering in a 2-d electron gas is studied theoretically using the Boltzmann equation techniques. Electron-hole excitations produce the Raman spectrum essentially different from the one predicted for the 3-d case. In…
Excited-state vibrational dynamics in molecules can be studied by an electronically off-resonant Raman process induced by a probe pulse with variable delay with respect to an actinic pulse. We establish the connection between several…
Accurate spectroscopic investigations of the heaviest elements are inherently challenging, due to their short lifetimes and low production yields. Success of such measurements requires both dedicated experimental techniques and strong…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
An efficient computational approach for optimal reconstruction of binary-type images suitable for models in various applications including biomedical imaging is developed and validated. The methodology includes derivative-free optimization…
We propose a novel explicit dense 3D reconstruction approach that processes a set of images of a scene with sensor poses and calibrations and estimates a photo-real digital model. One of the key innovations is that the underlying volumetric…