Related papers: RASCBEC: RAman Spectroscopy Calculation via Born E…
First principle calculations of the Raman intensities of a (BEDT-TTF)^+_2 centrosymmetric dimer lead to a full reconsideration of the assignment of the three C=C stretching phonons in \k{appa}-phase BEDT-TTF salts. In contrast with previous…
In this article, we propose an efficient and spectrally accurate numerical method to compute the ground states of three-dimensional (3D) rotating dipolar Bose-Einstein condensates (BEC) under strongly anisotropic trapping potentials.The…
We propose a (three-dimension) -> (one-dimension) shift of paradigm for basic understanding of Raman spectra of random Si-Ge. Fair contour modeling of Raman spectra is achieved along the linear chain approximation via 1D-cluster version of…
Constant potential molecular dynamics simulation plays important role for applications of electrochemical systems, yet the calculation of charge fluctuation on electrodes remains a computational bottleneck. We propose a highly scalable,…
Approximate Bayesian computation (ABC) has become an essential part of the Bayesian toolbox for addressing problems in which the likelihood is prohibitively expensive or entirely unknown, making it intractable. ABC defines a…
The unique properties of graphene offer immense opportunities for applications to many scientific fields, as well as societal needs, beyond our present imagination. One of the important features of graphene is the relatively simple…
We present and evaluate an efficient method for simulating Raman spectra from molecular dynamics (MD) calculations {\it without} defining normal modes. We apply the method to high pressure hydrogen in the high-temperature "Phase IV": a…
In the context of large spectroscopic surveys of stars, data-driven methods are key in deducing physical parameters for millions of spectra in a short time. Convolutional neural networks (CNNs) enable us to connect observables (e.g.…
A detailed Monte-Carlo code has been developed from basic principles that simulates almost all of the basic photon and charged particle interactions. The code is used to derive the response functions of a high energy photon detector to…
Approximate Bayesian Computation is widely used to infer the parameters of discrete-state continuous-time Markov networks. In this work, we focus on models that are governed by the Chemical Master Equation (the CME). Whilst originally…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and 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…
Boron carbide, a lightweight, high temperature material, has various applications as a structural material and as a neutron absorber. The large solubility range of carbon in boron, between $\approx$ 9% and 20%, stems from the…
Raman spectroscopy enables non-destructive, label-free imaging with unprecedented molecular contrast but is limited by slow data acquisition, largely preventing high-throughput imaging applications. Here, we present a comprehensive…
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their nuclear derivatives along a set of…
We present finite-range embeddings (FiRE), a novel wave function ansatz for accurate large-scale ab-initio electronic structure calculations. Compared to contemporary neural-network wave functions, FiRE reduces the asymptotic complexity of…
Using content-based binary codes to tag digital images has emerged as a promising retrieval technology. Recently, Radon barcodes (RBCs) have been introduced as a new binary descriptor for image search. RBCs are generated by binarization of…
Hydrocarbons are of great importance in carbon-bearing fluids in deep Earth and in ice giant planets at extreme pressure (P)-temperature (T) conditions. Raman spectroscopy is a powerful tool to study the chemical speciation of hydrocarbons;…
We present a perturbative treatment of the response properties of insulating crystals under a dc bias field, and use this to study the effects of such bias fields on the Born effective charge tensor and dielectric tensor of insulators. We…
We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering…