Related papers: Simulating Vibronic Spectra without Born-Oppenheim…

Spectroscopy is an important tool for probing the properties of materials, chemicals and biological samples. We design a practical transmitter-receiver system that exploits entanglement to achieve a provable quantum advantage over all…

Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…

Absorption spectra of small molecular aggregates (oligomers) are considered. The dipole-dipole interaction between the monomers leads to shifts of the oligomer spectra with respect to the monomer absorption. The line-shapes of monomer as…

We propose and implement a broadband, compact, and low-cost wavefront sensing scheme by simply placing a thin diffuser in the close vicinity of a camera. The local wavefront gradient is determined from the local translation of the speckle…

A new type of absorbing boundary conditions for molecular dynamics simulations are presented. The exact boundary conditions for crystalline solids with harmonic approximation are expressed as a dynamic Dirichlet- to-Neumann (DtN) map. It…

We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…

A model for ionic and electronic grain boundary transport through thin films, scales or membranes with columnar grain structure is introduced. The grain structure is idealized as a lattice of identical hexagonal cells - a honeycomb pattern.…

Using the spectral decomposition of the Laplace-Beltrami operator we simulate fractal surfaces as random series of eigenfunctions. This approach allows us to generate random fields over smooth manifolds of arbitrary dimension, generalizing…

Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…

The evenly-spaced modes of an electromagnetic resonator are coupled to each other by appropriate time-modulation, leading to dynamics analogous to those of particles hopping between different sites of a lattice. This substitution of a real…

Affinity-based biosensors have become indispensable in modern diagnostics and health monitoring. While considerable research has focused on optimizing analyte transport and binding kinetics, a fundamental parameter - sample volume - remains…

Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…

One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…

Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…

Component separation is the process with which emission sources in astrophysical maps are generally extracted by taking multi-frequency information into account. It is crucial to develop more reliable methods for component separation for…

There is some literature on the application of linear boundary element method (BEM) for real-time simulation of biological organs. However, literature is scant when it comes to the application of nonlinear BEM, although there is a…

Electrons on the helium surface display sharp resonant absorption lines related to the transitions between the subbands of quantized motion transverse to the surface. A magnetic field parallel to the surface strongly affects the absorption…

The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…

We present simulations and a theoretical treatment of vertically vibrated granular media. The systems considered are confined in narrow quasi-two-dimensional and quasi-one-dimensional (column) geometries, where the vertical extension of the…

We show that the spectrum of a flow field can be extracted within a local region by straightforward filtering in physical space. We find that for a flow with a certain level of regularity, the filtering kernel must have a sufficient number…