相关论文: Vibrationally resolved electronic spectra includin…
In this paper, we propose a method to improve the accuracy of speech emotion recognition (SER) by using vision transformer (ViT) to attend to the correlation of frequency (y-axis) with time (x-axis) in spectrogram and transferring…
We develop a first-principles approach to compute infrared (IR) vibrational absorption and Raman scattering spectra with excitonic effects included. Our method is based on a perturbative expansion of electron-phonon and electron-light…
We recently proposed effective normal modes for excitonically coupled aggregates which exactly transform the energy transfer Hamiltonian into a sum of one-dimensional Hamiltonians along the effective normal modes. Identifying physically…
In the present work, we give an analytical non-perturbative treatment of mode-mode coupling and anharmonicity occurring in molecular vibrational systems analyzed by 2D-infrared spectroscopy. This analytical description allows a detailed…
Time and angular resolved photoelectron spectroscopy is a powerful technique to measure electron dynamics in solids. Recent advances in this technique have facilitated band and energy resolved observations of the effect that excited…
The preceding paper describes a strategy for externally influencing the course of short-time electronic excitation transfer (EET) in molecular dimers and observing the process by nonlinear wave-packet interferometry (nl-WPI). Within a…
We present a priori and a posteriori error analysis of a Virtual Element Method (VEM) to approximate the vibration frequencies and modes of an elastic solid. We analyze a variational formulation relying only on the solid displacement and…
Molecular laser cooling and trapping requires addressing all spontaneous decays to excited vibrational states that occur at the $\gtrsim 10^{-4} - 10^{-5}$ level, which is accomplished by driving repumping transitions out of these states.…
Explicit algebraic expressions for the expansion of the vibrational matrix elements in series of matrix elements on the wave functions of the ground vibrational state have been obtained for arbitrary sufficiently differentiable functions of…
We study how time- and angle-resolved photoemission (tr-ARPES) reveals the dynamics of BCS-type, s-wave superconducting systems with time-varying order parameters. Approximate methods are discussed, based on previous approaches to either…
We assess the performance of different protocols for simulating excited-state X-ray absorption spectra. We consider three different protocols based on equation-of-motion coupled-cluster singles and doubles, two of them combined with the…
Electromagnetic waves in a system with a space and time dependent boundary experience both diffraction and Doppler-like frequency conversion. In order to analyse such situations, conventional methods call for either the eigenmodes or the…
Using a time-dependent perturbation theory, vibrational energy relaxation (VER) of isotopically labeled amide I modes in cytochrome c solvated with water is investigated. Contributions to the VER are decomposed into two contributions from…
We employ the Dirac-Frenkel variational principle and multiple Davydov ansatz to study time-dependent fluorescence spectra of a driven qubit in the weak- to strong qubit-reservoir coupling regimes, where both the Rabi frequency and…
The light-harvesting efficiency of a photoactive molecular complex is largely determined by the properties of its electronic quantum states. Those, in turn, are influenced by molecular vibrational states of the nuclear degrees of freedom.…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
We quantify the non-adiabatic contributions to the vibronic sidebands of equilibrium and explicitly time-resolved non-equilibrium photoelectron spectra for a vibronic model system of Trans-Polyacetylene. Using exact diagonalization, we…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
This article focuses on the prediction of the vibration frequency response of handheld probes. A novel approach that involves machine learning and readily available data from probes was explored. Vibration probes are efficient and…
An embedding method for solving the time-dependent Schr\"odinger equation is developed using the Dirac-Frenkel variational principle. Embedding allows the time-evolution of the wavefunction to be calculated explicitly in a limited region of…