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The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
The impact of liquid drops on a heated solid surface is of great importance in many engineering applications. This paper describes the simulation of the drop-wall interaction using the smoothed particle hydrodynamics (SPH) method. The SPH…
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical trajectories starting from quantum initial…
A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…
Using a helium ion hitting various metal surfaces as a model system, we describe a general quantum-kinetic approach for calculating ion-induced secondary electron emission spectra at impact energies where the emission is driven by the…
The smoothed particle hydrodynamics (SPH) method is a useful numerical tool for the study of a variety of astrophysical and planetlogical problems. However, it turned out that the standard SPH algorithm has problems in dealing with…
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…
Electrochemical impedance spectroscopy (EIS) is a widely used experimental technique for characterising materials and electrode reactions by observing their frequency-dependent impedance. Classical EIS measurements require the…
Fewest-switches surface hopping (FSSH) is the most popular method for simulating photochemical processes of molecular systems. Recently, we have constructed long short-term memory (LSTM) networks as a propagator for electronic subsystems in…
For a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus, when a molecular system undergoes a nonadiabatic transition,…
Inelastic scattering of electrons incident on a solid surface is determined by the two properties: (i) electronic response of the target system and (ii) the detailed quantum-mechanical motion of the projectile electron inside and in the…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
Although the isogeometric analysis has shown its great potential in achieving highly accurate numerical solutions of partial differential equations, its efficiency is the main factor making the method more competitive in practical…
In the preceding paper (cond-mat/0405252), we have conjectured that the main transport properties of a dilute gas of inelastic hard spheres (IHS) can be satisfactorily captured by an equivalent gas of elastic hard spheres (EHS), provided…
We propose a method which combines the quantum-classical mapping approach to surface hopping (MASH) with the dissipative quantum dynamics of the Lindblad master equation. Like conventional surface-hopping methods, our approach is based on…
This paper presents a new method, based on the well-known method of moments (MoM), for the numerical electromagnetic analysis of scattering and radiation from metallic or dielectric structures, or both structure types in the same…
We have developed a novel in situ methodology for the direct study of mass transport properties in oxides with spatial and unprecedented time resolution, based on Raman spectroscopy coupled to isothermal isotope exchanges. Changes in the…
We propose an experimental scheme for performing sensitive, high-precision laser spectroscopy studies on fast exotic isotopes. By inducing a step-wise resonant ionization of the atoms travelling inside an electric field and subsequently…