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We developed a lattice dynamical theory of an atomically-thin compressional piezoelectric resonator. Acoustic and optical dynamic displacement response functions are derived and account for frequency-dependent electromechanical coupling.…
The dependence with energy of the resonant soft x-ray Bragg diffraction intensity in DyB$_2$C$_2$ for the $(00{1/2})$ reflection at the Dy M$_{4,5}$ edges have been calculated by using an atomic multiplet hamiltonian including the effect of…
Recent advances in numerically exact quantum dynamics methods have brought the dream of accurately modeling the dynamics of chemically complex open systems within reach. Path-integral-based methods, hierarchical equations of motion (HEOM)…
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…
The low-energy vibrational density of states (VDOS)of hydrogenated or deuterated poly(methyl methacrylate)(PMMA)plasticized by dibutyl phtalate (DBP) is determined by inelastic neutron scattering.From experiment, it is equal to the sum of…
While obtaining theoretical predictions for dissipation during sliding motion is a difficult task, one regime that allows for analytical results is the so-called noncontact regime, where a probe is weakly interacting with the surface over…
A series of laboratory experiments on energy conserving gravity currents in a lock-exchange facility are conducted for a range of Reynolds numbers, $Re= \frac{U_Fh}{\nu} =$ 485-12270. The velocity and density fields are captured…
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We investigate a simple protocol to compress both…
Simulations of high-density deuterium plasmas in a lower single-null magnetic configuration based on a TCV discharge are presented. We evolve the dynamics of three charged species (electrons, D$^{+}$ and D$_{2}^{+}$), interacting with two…
The weak radiative decay of $D^0\to V\gamma$ with $V=\bar{K}^0$, and $\phi$, $\rho^0$, and $\omega$, is systematically studied in the vector meson dominance (VMD) model. It allows us to distinguish the short-distance mechanisms which can be…
The current density of states (DOS) calculations do not take into account the essential discreteness of the state space, since they rely on the unbounded continuum approximation. Recently, discrete DOS based on the quantum-mechanically…
The unitary transformation that leads from the minimal-coupling description to the electric-dipole one is analysed in detail. The momentum cut-off function f(k), which is understood in the definition of such a transformation, is obtained…
By means of two-dimensional contact dynamics simulations, we analyze the vibrational dynamics of a confined granular layer in response to harmonic forcing. We use irregular polygonal grains allowing for strong variability of solid fraction.…
Fully kinetic simulations are applied to the study of 2D anti-parallel reconnection, elucidating the dynamics by which the electron fluid maintains force balance within both the electron diffusion region (EDR) and the ion diffusion region…
The leading Pollicott-Ruelle resonance is calculated analytically for a general class of two-dimensional area-preserving maps. Its wave number dependence determines the normal transport coefficients. In particular, a general exact formula…
The dissociation dynamics of the $\tilde{A}$-state of ammonia have been studied using a resonant multiphoton ionisation probe in a photoelectron spectroscopy experiment. The use of a resonant intermediate in the multiphoton ionisation…
Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact…
The aim of this paper is the derivation of structure preserving schemes for the solution of the EPDiff equation, with particular emphasis on the two dimensional case. We develop three different schemes based on the Discrete Variational…
In this work, trions in two-dimensional (2D) space are studied by variational method with trial wavefunctions being constructed by linear combinations of 2D slater-type orbitals (STOs). Via this method, trion energy levels and wavefunctions…
Vibrational levels of the electronic ground states in dye molecules have not been previously explored at high resolution in solid matrices. We present new spectroscopic measurements on single polycyclic aromatic molecules of…