Related papers: QERaman: An open-source program for calculating re…
We present an open-source program, QR$^2$-code, that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR$^2$-code can calculate not only two-phonon DRR spectra but also single-resonance Raman spectra and…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware…
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 present a combined experimental and theoretical study of resonant Raman spectroscopy in single- and triple-layer MoTe$_2$. Raman intensities are computed entirely from first principles by calculating finite differences of the dielectric…
The Quantum Random Energy Model (QREM) is a random matrix of Anderson-type which describes effects of a transversal magnetic field on Derrida's spin glass. The model exhibits a glass phase as well as a classical and a quantum paramagnetic…
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…
ESPRESSO is an extremely stable high-resolution spectrograph which is currently being developed for the ESO VLT. With its groundbreaking characteristics it is aimed to be a "science machine", i.e. a fully-integrated instrument to directly…
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…
We detail our implementation of the random-phase-approximation based functional (RPAF) derived in our previous publication [Phys. Rev. B 110, 195151 (2024)] for the QUANTUM ESPRESSO (QE) package. We also make available the source files…
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…
QNMnonreciprocal_resonators is an extension (posted in 2021) of the QNMEig solver of the freeware package MAN. It provides a comprehensive presentation of the computation and normalization of electromagnetic quasinormal modes (QNMs) of…
We present a self-consistent quantum optics approach to calculating the surface enhanced Raman spectrum of molecules coupled to arbitrarily shaped plasmonic systems. Our treatment is intuitive to use and provides fresh analytical insight…
This work presents an updated version of the previously released freeware MAN (Modal Analysis of Nanoresonators) [Comput Phys Commun 284, 108627 (2023)], a software package designed to efficiently compute and normalize quasinormal modes…
We present an open-source software for the simulation of observables in magnetic resonance experiments, including nuclear magnetic/quadrupole resonance NMR/NQR and electron spin resonance (ESR), developed to assist experimental research in…
Raman scattering enables unforeseen uses for the laser guide-star system of the Very Large Telescope. Here, we present the observation of one up-link sodium laser beam acquired with the ESPRESSO spectrograph at a resolution…
A procedure to calculate the radiation spectrum emitted by an arbitrarily prepared Dirac wave packet is developed. It is based on the Dirac charge current and classical electrodynamic theory. Apart from giving absolute intensity values, it…
Multidimensional coherent optical spectroscopy is one of the most powerful tools for investigating complex quantum mechanical systems. While it was conceived decades ago in magnetic resonance spectroscopy using micro- and radio-waves, it…
Resonant Raman scattering is investigated in monolayer WS$_2$ at low temperature with the aid of an unconventional spectroscopy technique, $i.e.$, Raman scattering excitation (RSE). The RSE spectrum is made up by sweeping the excitation…
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related…