Related papers: Incorporating non-adiabatic effects in Embedded At…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…
Electronic effects are believed to be important in high--energy radiation damage processes where high electronic temperature is expected, yet their effects are not currently understood. Here, we perform molecular dynamics simulations of…
Disordered systems show deviations from the standard Debye theory of specific heat at low temperatures. These deviations are often attributed to two-level systems of uncertain origin. We find that a source of excess specific heat comes from…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb)$^+$ molecular ion in the Born-Oppenheimer approximation. The long-range coefficients describing the electrostatic, induction,…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
We consider here the non-adiabatic energy transfer dynamics for a model bi-chromophore system consisting of a perylenediimide unit linked to a ladder-type poly-(para-phenylene) oligomer. Starting from a semi-empirical parameterization of a…
Charge-transfer cold Yb$^+$ + Rb collision dynamics is investigated theoretically using high-level {\it ab initio} potential energy curves, dipole moment functions and nonadiabatic coupling matrix elements. Within the scalar-relativistic…
Multichannel quantum defect theory is applied in the treatment of the dissociative recombination and vibrational excitation processes for the BeD$^+$ ion in the twenty four vibrational levels of its ground electronic state…
We study how the radiative properties of a dense ensemble of atoms can be modified when they are placed near or between metallic or dielectric surfaces. If the average separation between the atoms is comparable or smaller than the…
We present an approach which allows the consistent treatment of bound states in the context of the dc conductivity in dense partially ionized noble gas plasmas. Besides electron-ion and electron-electron collisions, further collision…
We study the dissipative dynamics of neutral atoms in anisotropic harmonic potentials, immersed in a reservoir species that is not trapped by the harmonic potential. Considering initial motional excitation of the atoms along one direction,…
In this work we rederive the Lamb-Retherford energy shift for an atomic electron in the presence of a thermal radiation. Using the Dalibard, Dupont-Roc and Cohen-Tannoudji (DDC) formalism, where physical observables are expressed as…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
We investigate the exchange effect between the final atom's bound electrons and those emitted in the allowed $\beta$-decay of the initial nucleus. The electron wave functions are obtained with the Dirac-Hartree-Fock-Slater self-consistent…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
We study dressed Bose-Einstein condensates in an atom chip radio-frequency trap. We show that in this system sufficiently strong dressing can be achieved to cause the widely used rotating wave approximation (RWA) to break down. We present a…
We present a fully quantum mechanical description of a free $^6$Li atom scattering from a trapped $^{171}$Yb$^+$ ion in one dimension. By reformulating the system in polar coordinates and employing the adiabatic representation, we extract a…