Related papers: Frequency-dependent ab initio Resonance Raman Spec…
Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory…
We analyze how to obtain non-resonant and resonant Raman spectra within the Placzek as well as the Albrecht approximation. Both approximations are derived from the matrix element for light scattering by application of the Kramers,…
We advance the algorithm for ab initio calculations of Raman spectra for large systems via applying external electric field, and complement it by a code implementation we name RASCBEC. With the RASCBEC code, we have successfully benchmark…
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…
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…
Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within…
Based on a linearization approximation coupled with path integral formalism, we propose a method derived from the propagation of quasi-classical trajectories to simulate resonance Raman spectra. This method is based on a ground state…
A novel photonics-assisted method based on presampling and MDA technique is proposed for significantly improving the frequency estimation precision without introducing other complex algorithms. This method is also compatible with existing…
The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for…
We calculate frequency spectra of absolute optical instruments using the WKB approximation. The resulting eigenfrequencies approximate the actual values very accurately, in some cases they even give the exact values. Our calculations…
There are two alternative methods used in literature to calculate the incoherent part of the spectrum of light scattered by an atomic system. In the first, one calculates the spectrum of the total light scattered by the system and obtains…
We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra…
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 calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We demonstrate that dramatic changes in the appearance of the…
Based on the fact that both hardness and vibrational Raman spectrum depend on the intrinsic property of chemical bonds, we propose a new theoretical model for predicting hardness of a covalent crystal. The quantitative relationship between…
We apply the random phase approximation (RPA) and its extension called renormalized RPA to the quantum anharmonic oscillator with an O(2) symmetry. We first obtain the equation for the RPA frequencies in the standard and in the renormalized…
Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the…
In this paper there is presented method for ab initio calculation of the phonon spectra. The method is based upon a direct calculation of the dynamical matrix via second derivatives of the total energy. The pseudopotential technique in…
We develop a general, fully quantum mechanical theory of Raman scattering from first principles in terms of many-body correlation functions. In order to arrive at expressions that are practically useful in the context of condensed matter…
Raman spectroscopy of graphene is reviewed from a theoretical perspective. After an introduction of the building blocks (electronic band structure, phonon dispersion, electron-phonon interaction, electron-light coupling), Raman intensities…