Related papers: Dissociative electron attachment to the H2O molecu…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
We revisit the mean-field treatment of photoassociation and Feshbach resonances in a Bose-Einstein condensate previously used by various authors. Generalizing the Cherny and Shanenko approach (Phys. Rev. E 62, 1646-59 (2000) ) where the…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorption isotherm. We first show how the…
The dissociative ionization of $H_2^+$ in a linearly polarized, 400 nm laser pulse is simulated by solving a three-particle time-dependent Schr\"odinger equation in full dimensionality without using any data from quantum chemistry…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
We study the existence of patterns (nontrivial, stationary solutions) for one-dimensional Swift-Hohenberg Equation in a directional quenching scenario, that is, on $x\leq 0$ the energy potential associated to the equation is bistable,…
Dynamical coupled-channel (DCC) approaches parametrize the interactions and dynamics of two and more hadrons and their response to different electroweak probes. The inclusion of unitarity, three-body channels, and other properties from…
We compute ground-state and dynamical properties of $^4$He and $^{16}$O nuclei using as input high-resolution, phenomenological nucleon-nucleon and three-nucleon forces that are local in coordinate space. The nuclear Schr\"odinger equation…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
Coulomb dissociation is an especially simple and important reaction mechanism. Since the perturbation due to the electric field of the (target) nucleus is exactly known, firm conclusions can be drawn from such measurements. Electromagnetic…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
We demonstrate that network models for wave mechanical systems with quenched disorder cover the physics of mesoscopic electrons. The models are constructed as a network of random scattering matrices connecting incoming to outgoing wave…
Two-dimensional arrays of nonlinear electric oscillators are considered theoretically, where nearest neighbors are coupled by relatively small, constant, but non-equal capacitors. The dynamics is approximately reduced to a weakly…
This work investigates the out-of-equilibrium dynamics of dipole and higher-moment conserving systems with long-range interactions, drawing inspiration from trapped ion experiments in strongly tilted potentials. We introduce a hierarchical…
In this work, we determine the dissociation temperature of the hydrogen (H$_2$) hydrate by computer simulation using two different methods. In both cases, the molecules of water and H$_2$ are modeled using the TIP4P/Ice and a modified…
The formalism of two coupled Dirac equations within constraint instant form dynamics is used to study the nucleon-nucleon interaction. The salient features and the final Schroedinger type equation is given. Explicitly energy dependent…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…