相关论文: Vibrationally resolved electronic spectra includin…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…
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.…
Time-resolved electronic spectra can be obtained as the Fourier transform of a special type of time correlation function known as fidelity amplitude, which, in turn, can be evaluated approximately and efficiently with the dephasing…
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational…
A set of mode-coupled excitation equations for the slowly-growing amplitudes of dielectric waveguide eigenmodes is derived as a description of the electromagnetic signal field of a high-gain free-electron laser, or FEL, including the…
Vibrational energy relaxation (VER) of a selected mode in cytochrome c (hemeprotein) in vacuum is studied using two theoretical approaches: One is the equilibrium simulation approach with quantum correction factors, and the other is the…
We develop a three-temperature model to simulate the time dependence of electron and phonon temperatures in high-temperature superconductors displaying strong anistropic electron-phonon coupling. This model not only takes the tight-binding…
We present a comprehensive study of the photon energy ($h \nu$) dependent line-shape evolution of molecular orbital signals of large $\pi$-conjugated molecules by resonant photoelectron spectroscopy (RPES). A comparison to RPES data of…
Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and…
Transfer and decay dynamics of an exciton coupled to a polarization vibration in a dimer is investigated in a mixed quantum-classical picture with the exciton decay incorporated by a sink site. Using a separation of time scales, it is…
Measuring the vibronic spectrum probes dynamical processes in molecular systems. When interpreted via suitable theoretical tools, the experimental data provides comprehensive information about the system in question. For complex many-body…
Focused beams of electrons, which act as both sources, and sensors of electric fields, can be used to characterise the electric response of complex photonic systems by locally probing the induced optical near fields. This functionality can…
Vibrational coherences in ultrafast pump-probe (PP) and 2D electronic spectroscopy (2DES) provide insight into the excited state dynamics of molecules. Femtosecond coherence spectra (FCS) and 2D beat maps yield information about…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
In the superclean case the spectrum of vortex core excitations in the presence of disorder is not random but consists of two series of equally-spaced levels. The I-V characteristics of such superconductors displays many interesting…
Despite major experimental progresses in time-resolved and angle-resolved photoemission spectroscopy, a quantitative, microscopic framework for interpreting exciton-induced modifications of electronic band structures -- applicable even…
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require…
The absorption spectrum of CO$_2$ in the wavelength range 120\,nm --- 160\,nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled PESs of five singlet valence electronic states and the coordinate…