Related papers: Computational Vibrational Spectroscopy
Photonic resonance modes can be spectrally coupled to the vibrational modes of molecules in the mid-infrared regime through interactions between localized electric fields and nearby molecules. According to recent studies, radiative loss…
To unify general relativity and quantum theory is hard in part because they are formulated in two very different mathematical languages, differential geometry and functional analysis. A natural candidate for bridging this language gap, at…
Solutions to the stochastic wave equation on the unit sphere are approximated by spectral methods. Strong, weak, and almost sure convergence rates for the proposed numerical schemes are provided and shown to depend only on the smoothness of…
Determining the state of a system and measuring properties of its evolution are two of the most important tasks a physicist faces. For the first purpose one can use tomography, a method that after subjecting the system to a number of…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na$^+_n$ clusters, where nearly flat potential energy surfaces and the…
Energy spectroscopy is a powerful tool with diverse applications across various disciplines. The advent of programmable digital quantum simulators opens new possibilities for conducting spectroscopy on various models using a single device.…
We experimentally obtained a direct image of the nuclear wave functions of {H_2}^+ by dissociating the molecule via electron attachment and determining the vibrational state using the COLTRIMS technique. Our experiment visualizes the nodal…
The proper scientific analysis of a large amount of stellar spectra requires certain capabilities of the analysing tool (e.g. precise semi-automatic fitting for normalisation of the continuum or line-list assisted measurement of spectral…
The rotation vibration spectra of small molecules can be described mathematically completely. Unfortunately, no vivid interpretation of the observed transitions exists. A qualitative interpretation attempt is undertaken for symmetric top…
Spectral functions are central to link experimental probes to theoretical models in condensed matter physics. However, performing exact numerical calculations for interacting quantum matter has remained a key challenge especially beyond one…
Several different approximations and techniques have been developed for the calculation of atomic structure, ionization, and excitation of atoms and ions. These techniques have been used to compute large amounts of spectroscopic data of…
Absorption spectroscopy is a widely used technique that permits the detection and characterization of gas species at low concentrations. We propose a sensing strategy combining the advantages of frequency modulation spectroscopy with the…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Quantum process tomography is used to fully characterize the evolution of the quantum vibrational state of atoms. Rubidium atoms are trapped in a shallow optical lattice supporting only two vibrational states, which we charcterize by…
Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource, beyond the role as a mediator for entangling quantum operations on internal degrees of freedom, because of the large available…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
Nonlinear spectroscopy employs a series of laser pulses to interrogate dynamics in large interacting many-body systems, and has become a highly successful method for experiments in chemical physics. Current quantum optical experiments…
Vibrational spectra of long-range molecules are determined accurately and to arbitrary accuracy with the Canonical Function Method. The energy levels of the $0^-_g$ and $1_u$ electronic states of the $^{23}{\rm Na}_2$ molecule are…
Dynamical spectral estimation is a well-established numerical approach for estimating eigenvalues and eigenfunctions of the Markov transition operator from trajectory data. Although the approach has been widely applied in biomolecular…