Related papers: Efficient "on-the-fly" calculation of Raman spectr…
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…
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate molecular polarizabilities using a sum over orbitals (as…
We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…
We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…
While many vibrational Raman spectroscopy studies of liquid water have investigated the temperature dependence of the high-frequency O-H stretching region, few have analyzed the changes in the Raman spectrum as a function of temperature…
Water is an ubiquitous liquid that has several exotic and anomalous properties. Despite its apparent simple chemical formula, its capability of forming a dynamic network of hydrogen bonds leads to a rich variety of physics. Here we study…
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the…
We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate…
We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom representation. We show that this approach leads to the correct…
We present a methodology for computing vibrationally and time-resolved pump-probe spectra, which takes into account all vibrational degrees of freedom and is based on the combination of the thawed Gaussian approximation with on-the-fly ab…
This work introduces an on-the-fly (i.e., online) linear unmixing method which is able to sequentially analyze spectral data acquired on a spectrum-by-spectrum basis. After deriving a sequential counterpart of the conventional linear mixing…
Computing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to reduce cost is to employ an exact rewriting…
We present a new method to compute resonance Raman spectra based on ab initio level calculations using the frequency-dependent Placzek approximation. We illustrate the efficiency of our hybrid quantum-classical method by calculating the…
Raman spectroscopy's capability to provide meaningful composition predictions is heavily reliant on a pre-processing step to remove insignificant spectral variation. This is crucial in biofluid analysis. Widespread adoption of diagnostics…
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
Spectral properties of chromophores are used to probe complex biological processes in vitro and in vivo, yet how the environment tunes their optical properties is far from being fully understood. Here we present a method to calculate such…