Related papers: Simulating Molecular Single Vibronic Level Fluores…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
In this paper, we introduce Harmonics Virtual Lights (HVL), to model indirect light sources for interactive global illumination of dynamic 3D scenes. Virtual Point Lights (VPL) are an efficient approach to define indirect light sources and…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
This work presents a computational framework for studying reaction dynamics via wavepacket propagation, employing the multiconfiguration time-dependent Hartree (MCTDH) method and its multilayer extension (ML-MCTDH) as the core…
A spectral element solver is developed for the high-fidelity simulation of the unsteady flow over an aerospike nozzle. The Navier-Stokes solver is a kinetic-energy-preserving, discontinuous Galerkin spectral element method (DGSEM) combined…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The $v=12, J=0-3$ rovibrational levels of H$_2$ ($X^1\Sigma_g^+$), lying only $2000$ cm$^{-1}$ below the first dissociation limit, were…
A vibrational wavepacket in SF$_6$, created by impulsive stimulated Raman scattering with a few-cycle infrared pulse, is mapped onto five sulfur core-excited states using table-top soft X-ray transient absorption spectroscopy between…
A new synchrotron study for CH$_2$F$_2$ from has been combined with earlier data. The onset of absorption, band I and also band IV, is resolved into broad vibrational peaks, which contrast with the continuous absorption previously claimed.…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
We present a combined experimental and theoretical study of the vibrationally resolved valence photoelectron spectra of the complete series of thiouracils (2-thiouracil, 4-thiouracil and 2,4-dithiouracil) for binding energies between 8 and…
A new model for calculating nuclear level densities is investigated. The single-nucleon spectra are calculated in a relativistic mean-field model with energy-dependent effective mass, which yields a realistic density of single-particle…
We present a hybrid spectral element-Fourier spectral method for solving the coupled system of Navier-Stokes and Cahn-Hilliard equations to simulate wall-bounded two-phase flows in a three-dimensional domain which is homogeneous in at least…
The intrinsic difficulties in extracting the hadron resonances from reaction data are illustrated by using several exactly soluble $\pi\pi$ scattering models. The finite-volume Hamiltonian method is applied to predict spectra using two…
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic potential energy surface requires a quantum mechanical…
While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes of molecular potential energy surfaces give rise to…
Waveform decomposition is needed as a first step in the extraction of various types of geometric and spectral information from hyperspectral full-waveform LiDAR echoes. We present a new approach to deal with the "Pseudo-monopulse" waveform…
We show that the single emitter linewidth underlying a broadened ensemble emission spectrum can be extracted from correlations among the stochastic intensity fluctuations in the ensemble spectrum. Spectral correlations can be observed at…
The vibrational spectra of CdSe/CdS superlattices (SLs) with different layer thicknesses are calculated from first principles within the density functional theory. It is shown that, along with folded acoustic and confined optical modes, a…
In this paper we develop hydrodynamic models using spectral differential operators to investigate the spatial stability of swirling fluid systems. Including viscosity as a valid parameter of the fluid, the hydrodynamic model is derived…