Related papers: Probing vibrational energy relaxation in proteins …
We study the $h$- and $p$-versions of non-conforming harmonic virtual element methods (VEM) for the approximation of the Dirichlet-Laplace problem on a 2D polygonal domain, providing quasi-optimal error bounds. Harmonic VEM do not make use…
This paper presents the Virtual Element Method (VEM) for the modeling of crack propagation in 2D within the context of linear elastic fracture mechanics (LEFM). By exploiting the advantage of mesh flexibility in the VEM, we establish an…
Standard Virtual Element Methods (VEM) are based on polynomial projections and require a stabilization term to evaluate the contribution of the non-polynomial component of the discrete space. However, the stabilization term is not uniquely…
The intramolecular vibrational relaxation dynamics of formic acid and its deuterated isotopologues is simulated on the full-dimensional potential energy surface of Richter and Carbonniere [F. Richter and P. Carbonniere, J. Chem. Phys., 148,…
We introduce the variable coherence model (VCM) for simulating free-electron laser (FEL) pulses generated through self-amplified spontaneous emission. Building on the established partial coherence model of [T. Pfeifer et. al, Opt. Lett. 35,…
Heat dissipation is ubiquitous in living systems, which constantly convert distinct forms of energy into each other. The transport of thermal energy in liquids and even within proteins is well understood but kinetic energy transfer across a…
We study the relaxation dynamics of laser-excited non-equilibrium electron distributions in the valence- and conduction band of a dielectric. We apply Boltzmann collision integrals to trace the influence of different scattering mechanisms…
We consider collective motion and damping of dipolar Fermi gases in the hydrodynamic regime. We investigate the trajectories of collective oscillations -- here dubbed ``weltering'' motions -- in cross-dimensional rethermalization…
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…
This paper presents two approaches: the virtual element method (VEM) and the stabilization-free virtual element method (SFVEM) for analyzing thermomechanical behavior in electronic packaging structures with geometric multi-scale features.…
We present the detailed study of the thermodynamics of vibrational modes in disordered elastic systems such as the Bragg glass phase of lattices pinned by quenched impurities. Our study and our results are valid within the (mean field)…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
In this work, we investigate the melting of charmonium states within a holographic QCD model in the context of Einstein-Maxwell-Dilaton (EMD) theory. In the dual field theory, the model describes the heavy mesons inside a finite temperature…
This article presents a priori error estimates of the miscible displacement of one compressible fluid by another in a porous medium. The study utilizes the $H(\rm div)$ conforming virtual element method (VEM) for the approximation of the…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
Confinement of quarks due to the strong interaction and the deconfinement at high temperatures and high densities are a basic paradigm for understanding the nuclear matter. Their simulation, however, is very challenging for classical…
We have developed a novel scanning probe-based methodology to study cell biomechanics. The time dependence of the force exerted by the cell surface on a scanning probe at constant local deformation has been used to extract local…
We investigate the energy relaxation process produced by thermal baths at zero temperature acting on the boundary atoms of chains of classical anharmonic oscillators. Time-dependent perturbation theory allows us to obtain an explicit…
We study the relaxation towards thermodynamical equilibrium of a 1-D gravitational system. This OSC model shows a series of critical energies $E_{cn}$ where new equilibria appear and we focus on the homogeneous ($n=0$), one-peak ($n=\pm 1$)…
Within a 2-D scattering model, we investigate the vibrational relaxation of an idealized molecule colliding with a metal surface. Two perturbative nonadiabatic dynamics schemes are compared: $(i)$ electronic friction (EF) and $(ii)$…