Related papers: Simulating Vibronic Spectra without Born-Oppenheim…
Phase imaging techniques extract the optical path-length information of a scene, whereas wavefront sensors provide the shape of an optical wavefront. Since these two applications have different technical requirements, they have developed…
The two-dimensional Active Brownian Particles system is meant to be composed of hard disks, that show excluded volume interactions, usually simulated via molecular dynamics using pure repulsive potentials. We show that the softness of the…
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a…
Phase-space methods allow one to go beyond the mean-field approximation to simulate the quantum dynamics of interacting fields. Here, we obtain a technique for initializing either Wigner or positive-P phase-space simulations of…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality…
We present a detailed study of the real-time dynamics and spectral properties of the one-dimensional fermionic Hubbard model at infinite temperature. Using tensor network simulations in Liouville space, we compute the single-particle…
The full-wave simulation of complex electromagnetic surfaces such as reflectarrays and metasurfaces is a challenging problem. In this paper, we present a macromodeling approach to efficiently simulate complex electromagnetic surfaces…
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous development of surface-specific spectroscopies, such as vibrational…
The microscopic quantum theory of nonlinear stimulated scattering of chiral particles in doped $AB$ stacked bilayer graphene on Coulomb field of charged impurities in the presence of strong coherent electromagnetic radiation is presented.…
We introduce a new method for simulating photoemission spectra from bulk crystals in the ultra-violet energy range, within a three-step model. Our method explicitly accounts for transmission and matrix-element effects, as calculated from…
Using time as an additional design parameter in electromagnetism, photonics, and wave physics is attracting considerable research interest, motivated by the possibility to explore physical phenomena and engineering opportunities beyond the…
We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian $\hat H_{\rm BO}(\bm R)$ is not the optimal means to construct potential energy surfaces. A better approach is to…
Vibrational strong coupling of molecules to optical cavities based on plasmonic resonances has been explored recently, because plasmonic near-fields can provide strong coupling in sub-diffraction limited volumes. Such field localization…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
Using a novel approach to ultrafast resonant pump-probe spectroscopy we investigate the spectral shape and dynamics of absorption features related to the A exciton in an hBN/MoSe$_2$/hBN van der Waals heterostructure. While in a pure…
The recent advent of chirped-pulse FTMW technology has created a plethora of pure rotational spectra for molecules for which no vibrational information is known. The growing number of such spectra demands a way to build empirical potential…
Koopmans spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achieved by augmenting standard density functionals with simple…
Sonography techniques use multiple transducer elements for tissue visualization. Signals detected at each element are sampled prior to digital beamforming. The required sampling rates are up to 4 times the Nyquist rate of the signal and…
We present a practical, ab initio time-dependent method using Hagedorn wavepackets to efficiently simulate single vibronic level (SVL) fluorescence spectra of polyatomic molecules from arbitrary initial vibrational levels. We apply the…