Related papers: Simulating Vibronic Spectra without Born-Oppenheim…
The Holstein model, which describes purely local coupling of an itinerant excitation (electron, hole, exciton) with zero-dimensional (dispersionless) phonons, represents the paradigm for short-range excitation-phonon interactions. It is…
We propose a method to simulate the dynamics of spin-boson models with small crystals of trapped ions where the electronic degree of freedom of one ion is used to encode the spin while the collective vibrational degrees of freedom are…
Quantum simulators, in which well controlled quantum systems are used to reproduce the dynamics of less understood ones, have the potential to explore physics that is inaccessible to modeling with classical computers. However, checking the…
We investigate the well-known Shin-Metiu model for an electronic crossing, using both a standard Born-Huang (BH) framework and a novel phase space (PS) electronic Hamiltonian framework. We show that as long as we are not in the strongly…
We develop fractional buffer layers (FBLs) to absorb propagating waves without reflection in bounded domains. Our formulation is based on variable-order spatial fractional derivatives. We select a proper variable-order function so that…
We propose a scheme for direct laser deceleration of molecules based on a vibrational transition-mediated bichromatic force (VBCF). By precisely engineering mid-infrared optical fields, we establish coherent absorption-stimulated emission…
Measuring the vibronic spectrum probes dynamical processes in molecular systems. When interpreted via suitable theoretical tools, the experimental data provides comprehensive information about the system in question. For complex many-body…
Here, we investigate the physical mechanisms that may enable squeezing a complex electromagnetic field distribution through a narrow and/or partially obstructed region with little amplitude and phase distortions. Following our recent works,…
Optical properties of symmetry-forbidden pi-pi transitions in benzene are calculated with the time-dependent density functional theory (TDDFT), using an adiabatic LDA functional. Quantities calculated are the envelopes of the Franck-Condon…
This paper combines the particle-swap Monte Carlo algorithm with long GPU molecular dynamics simulations to analyze the dynamics of a ternary Lennard-Jones glass-forming liquid in the extremely viscous regime. The focus is on the inherent…
The absorption and emission spectra of most luminescent, pi-conjugated, organic molecules are the mirror image of each other. In some cases, however, this symmetry is severely broken. In the present work, the asymmetry between the…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
In this work we present a derivation of the real-time time-dependent orbital-optimized M{\o}ller-Plesser TDOMP2 and its biorthogonal companion, time-dependent non-orthogonal OMP2 (TDNOMP2), theory starting from the time-dependent…
Entanglement is central to our understanding of many-body quantum matter. In particular, the entanglement spectrum, as eigenvalues of the reduced density matrix of a subsystem, provides a unique footprint of properties of strongly…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
Multispectral imaging provides valuable information on tissue composition such as hemoglobin oxygen saturation. However, the real-time application of this technique in interventional medicine can be challenging due to the long acquisition…
We demonstrate that the quantum dynamics of a many-body Fermi-Bose system can be simulated using a Gaussian phase-space representation method. In particular, we consider the application of the mixed fermion-boson model to ultracold quantum…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
The frequency-dependent attenuation of broadband acoustics is often confronted in many different areas. However, the related time domain simulation is rarely found in literature due to enormous technical difficulty. The currently popular…
Metasurfaces, with their superior capability in manipulating the optical wavefront at the subwavelength scale and low manufacturing complexity, have shown great potential for planar photonics and novel optical devices. However, vector field…