Related papers: Simulating Molecular Single Vibronic Level Fluores…
In this study, we provide a novel wave packet propagation method that generalizes the Hagedorn approach by introducing alternative primitive basis sets that are better suited to describe different physical processes. More precisely, in our…
Clarifying electronic and vibronic properties at individual molecule level provides key insights to future chemistry, nanoelectronics, and quantum information technologies. The single electron tunneling spectroscopy has been used to study…
When optically excited, iodine absorbs in the 490- to 650-nm visible region of the spectrum and, after radiative relaxation, it displays an emission spectrum of discrete vibrational bands at moderate resolution. This makes laser-induced…
In this work the LvN quantization of the type IIB superstring is carried on in a time dependent plane wave background with a constant self-dual Ramond-Ramond 5-form and a linear dilaton in the light-like direction. Such an endeavour allows…
We have determined the vibrational properties of a sodium tetrasilicate (Na$_{2}$Si$_{4}$O$_{9}$) glass model generated by molecular dynamics simulations. The study has been carried out using a classical valence force fields approach as…
Single-molecule fluorescence spectroscopy is a powerful method that avoids ensemble averaging, but its temporal resolution is limited by the fluorescence lifetime to nanoseconds at most. At the ensemble level, two-dimensional spectroscopy…
We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…
We present a new, single step approach for generating a hexagonal lattice wave-field with a gradient local basis structure. We incorporate this by coherently superposing two (or more) hexagonal lattice wave-fields which differ in their…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
We present derivation and implementation of the Multi-Configurational Strong-Field Approximation with Gaussian nuclear Wave Packets (MC-SFA-GWP) -- a version of the molecular strong-field approximation which treats all electronic and…
Accurate ab initio calculations of the energy levels of the superheavy elements Z=112 are presented. Relativistic Hartree-Fock and configuration interaction methods are combined with the many-body perturbation theory to construct the…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
Single-molecule detection enables direct observation of individual biomolecular events, providing mechanistic insights into biological processes and offering a powerful tool for disease diagnostics. However, the fundamental scale mismatch…
We study the dynamics of single-photon absorption by a single emitter coupled to a one-dimensional waveguide that simultaneously provides channels for spontaneous emission decay and a channel for the input photon. We have developed a…
We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…
We analyze how to obtain non-resonant and resonant Raman spectra within the Placzek as well as the Albrecht approximation. Both approximations are derived from the matrix element for light scattering by application of the Kramers,…
Numerical simulations of waves in highly heterogeneous media have important applications, but direct computations are prohibitively expensive. In this paper, we develop a new generalized multiscale finite element method with the aim of…
We study the dynamics of single-photon absorption by a single emitter coupled to a one-dimensional waveguide that simultaneously provides channels for spontaneous emission decay and a channel for the input photon. We have developed a…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
We study the vibrational spectrum of the protonated water dimer, by means of a divide-and-conquer semiclassical initial value representation of the quantum propagator, as a first step in the study of larger protonated water clusters. We use…