Related papers: Time dependent Vibrational Electronic Coupled Clus…
We develop a detailed theoretical model of photo-induced proton-coupled electron transfer (PPCET) processes, which are at the basis of solar energy harvesting in biological systems and photovoltaic materials. Our model enables to analyze…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…
The standard closed-orbit theory is extended for the photodetachment of negative ions in a time-dependent electric field. The time-dependent photodetachment rate is specifically studied in the presence of a single-cycle terahertz pulse,…
We report the implementation of a cost-effective approximation method within the framework of time-dependent optimized coupled-cluster (TD-OCC) method [J. Chem. Phys. 148, 051101 (2018)] for real-time simulations of intense laser-driven…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
Recent experiments have demonstrated that vibrational strong coupling (VSC) between molecular vibrations and the optical cavity field can modify vibrational energy transfer (VET) processes in molecular systems. However, the underlying…
For active distribution networks (ADNs) integrated with massive inverter-based energy resources, it is impractical to maintain the accurate model and deploy measurements at all nodes due to the large-scale of ADNs. Thus, current models of…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
We present a time-dependent framework that combines a hybrid Gaussian-FEDVR basis with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal…
The correlation discrete variable representation (CDVR) enables efficient quantum dynamics calculation with the multi-layer multi-configurational time-dependent Hartree (MCTDH) approach on general potential energy surfaces. It employs a…
The atomistic resolution recently achieved by ultrafast spectroscopies demands corresponding theoretical advances. Real-time time-dependent density-functional theory (RT-TDDFT) with Ehrenfest dynamics offers an optimal trade-off between…
The Variable Bandpass Periodic Block Bootstrap(VBPBB) is an innovative method for time series with periodically correlated(PC) components. This method applies bandpass filters to extract specific PC components from datasets, effectively…
An atomic-scale theory of the viscoelastic response of metallic glasses is derived from first principles, using a Zwanzig-Caldeira-Leggett system-bath Hamiltonian as a starting point within the framework of nonaffine linear response to…
Video Capsule Endoscopy (VCE) is a promising method for improving the medical examination of the small intestine in the gastrointestinal tract. A key challenge is their limited size, resulting in a short battery lifetime which conflicts…
We derive a non-perturbative equation for the large scale structure power spectrum of long-wavelength modes. Thereby, we use an operator product expansion together with relations between the three-point function and power spectrum in the…
12-lead ECGs with high sampling frequency are the clinical gold standard for arrhythmia detection, but their short-term, spot-check nature often misses intermittent events. Wearable ECGs enable long-term monitoring but suffer from…
Stroboscopic wavepacket basis sets [P. Bokes, F. Corsetti, R. W. Godby, Phys. Rev. Lett. 101, 046402 (2008)] are specifically tailored for a description of time-dependent processes in extended systems like non-periodic geometries of various…
Electronic and vibrational degrees of freedom in atom-cluster collisions are treated simultaneously and self-consistently by combining time-dependent density functional theory with classical molecular dynamics. The gradual change of the…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…