Related papers: Capturing anharmonic effects in single vibronic le…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Single-molecule detection enables direct observation of individual biomolecular events, providing mechanistic insights into biological processes and offering a powerful tool for disease diagnostics. However, the fundamental scale mismatch…
Aims. In this work we determine the effects of anharmonicity on the mid-infrared spectra of the linear polycyclic aromatic hydrocarbons (PAHs) naphthalene, anthracene, tetracene and pentacene recorded using the free electron laser FELIX.…
We develop a fully quantum mechanical methodology to describe the static properties and the dynamics of a single anharmonic vibrational mode interacting with a quantized infrared cavity field in the strong and ultrastrong coupling regimes.…
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
Wavefront sensors are an important tool to characterize coherent beams of extreme ultraviolet radiation. However, conventional Hartmann-type sensors do not allow for independent wavefront characterization of different spectral components…
The objective of this article is to investigate the profound nonlinear optical response exhibited by inversion symmetric fullerene molecules under the influence of different types of disorders described by the Anderson model. Our aim is to…
The probing of coherent lattice vibrations in solids has been conventionally carried out using time-resolved transient spectroscopy where only the relative oscillation amplitude can be obtained. Using time-resolved X-ray techniques,…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
This tutorial provides a joint theoretical and experimental overview of heterodyne wave mixing spectroscopy, focusing mainly on four-wave mixing (FWM). This powerful and versatile time-resolved nonlinear optical spectroscopy technique…
Persistent homology is constrained to purely topological persistence while multiscale graphs account only for geometric information. This work introduces persistent spectral theory to create a unified low-dimensional multiscale paradigm for…
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…
We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3 micron CH stretching region of Polycyclic Aromatic Hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the…
The optical frequency comb has made a significant impact in precision spectroscopy and on our ability to probe atomic, molecular and, recently, nuclear transitions to further our understanding of their fundamental properties and how their…
Recent advancements in the generation of mid-infrared and terahertz laser pulses have enabled us to observe strong-field driven non-perturbative high-harmonic generation (HHG) from semiconductors, dielectrics, and semimetals. HHG has added…
A two-field Hamiltonian gyrofluid model for kinetic Alfv\'en waves retaining ion finite Larmor radius corrections, parallel magnetic field fluctuations and electron inertia, is used to study turbulent cascades from the MHD to the sub-ion…
We report a computational study of the anharmonicity of the vibrational modes of various individual fullerenes using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)] with a Tersoff-style potential…
Hyperspectral data acquired through remote sensing are invaluable for environmental and resource studies. While rich in spectral information, various complexities such as environmental conditions, material properties, and sensor…
We propose a method, based on a Generalized Heisenberg Algebra (GHA), to reproduce the anharmonic spectrum of diatomic molecules. The theoretical spectrum generated by GHA allows us to fit the experimental data and to obtain the…