Related papers: Capturing anharmonic effects in single vibronic le…
The detection of electron motion and electronic wavepacket dynamics is one of the core goals of attosecond science. Recently, choosing the nitric oxide (NO) molecule as an example, we have introduced and demonstrated a new experimental…
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…
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…
We study a local-to-global inequality for spectral invariants of Hamiltonians whose supports have a ``large enough" tubular neighborhood on semipositive symplectic manifolds. In particular, we present the first examples of such an…
Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…
High-harmonic spectroscopy driven by circularly-polarized laser pulses and their counter-rotating second harmonic is a new branch of attosecond science which currently lacks quantitative interpretations. We extend this technique to the…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
The impact of the environment on graphene's properties such as strain, charge density, and dielectric environment can be evaluated by Raman spectroscopy. These environmental interactions are not trivial to determine, since they affect the…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…
Liquid drops and vibrations are ubiquitous in both everyday life and technology, and their combination can often result in fascinating physical phenomena opening up intriguing opportunities for practical applications in biology, medicine,…
We have developed the capability to determine accurate harmonic spectra for multielectron atoms within time-dependent R-matrix (TDRM) theory. Harmonic spectra can be calculated using the expectation value of the dipole length, velocity or…
Successful wavelet estimation is an essential step for seismic methods like impedance inversion, analysis of amplitude variations with offset and full waveform inversion. Homomorphic deconvolution has long intrigued as a potentially elegant…
We show that the current search for Lorentz invariance violation (LIV) in the summed energy spectra of electrons in $2\nu\beta\beta$ decay can be extended by investigating the single electron spectra and the angular correlation between the…
High-harmonic spectroscopy has become an essential ingredient in probing various ultrafast electronic processes in solids with sub-cycle temporal resolution. Despite its immense importance, sensitivity of high-harmonic spectroscopy to…
High-order harmonic generation via single-slit diffraction of relativistic laser pulses is investigated. Using fully kinetic 2D and 3D particle-in-cell simulations, we show that interesting optical phenomena emerge, including the generation…
Single-beam spectrally controlled (SBSC) two-dimensional (2D) Raman spectroscopy is a unique 2D vibrational measurement technique utilizing trains of short pulses that are generated from a single broadband pulse by pulse shaping. This…
Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and solute-solvent interactions. In systems where excited…
The Helmholtz equation with variable wavenumbers is challenging to solve numerically due to the pollution effect, which often results in a huge ill-conditioned linear system. In this paper, we present a high-order wavelet Galerkin method to…
We present ab initio theory for electron reflection spectroscopy of few-layer graphene for arbitrary angles of incidence. The inelastic effects are included in a consistent way using the optical potential retrieved from ab initio…