Non-adiabatic molecular dynamics

Niv M Y, Krylov A I and Gerber R B 1997 Photodissociation, electronic relaxation and recombination of HCI in Ar-n(HCI) clusters—non-adiabatic molecular dynamics simulations Faraday Discuss. Chem. Soc. 108 243-54... 

D. The Vibronic-Coupling Model Hamiltonian IV, Non-Adiabatic Molecular Dynamics... 

Keywords Multiscale modeling, Nanotube growth, Non-adiabatic molecular dynamics, Organometallic structures. Protein structure prediction. Reactive molecular dynamics... 

A key characteristics of non-adiabatic molecular dynamics is the non-Born-Oppenheimer behaviour of the total wave function around the Coins... 

Parallel to the developments achieved in methodology and hardware, the conventional methods and some of the new approaches have been employed to study several types of photoinduced processes which are relevant mainly in biology and nanotechnology. In particular, important contributions have been made related to the topics of photodissociations, photostability, photodimerizations, photoisomerizations, proton/hydrogen transfer, photodecarboxylations, charge transport, bioexcimers, chemiluminescence and bioluminescence. In contrast to earlier studies in the field of computational photochemistry, recent works include in many cases analyses in solution or in the natural environment (protein or DNA) of the mechanisms found in the isolated chromophores. In addition, semi-classical non-adiabatic molecular dynamics simulations have been performed in some studies to obtain dynamical attributes of the photoreactions. These latter calculations are however still not able to provide quantitative accuracy, since either the level of theory is too low or too few trajectories are generated. Within this context, theory and hardware developments aimed to decrease the time for accurate calculations of the PESs will certainly guide future achievements in the field of photodynamics. 

NON-ADIABATIC MOLECULAR DYNAMICS AND QUANTUM SOLVENT EFFECTS... 

Non-adiabatic molecular dynamics Quantum solvent eflfects... 

Variations of the average size of cationic argon clusters excited by electron impact at t — 0, as predicted by a time multiscale approach combining non-adiabatic molecular dynamics trajectories until internal conversion to the ground electronic state is achieved, followed by classical MD up to 100 ps and finally a kinetic approach based on phase space theory for sequential monomer evaporation. The results of approximate treatments with harmonic densities of states, or with the neglect of the classical MD relaxation stage, are also shown. 

As mentioned above, the results discussed below are obtained using Ab initio methods. Other methods used to study QDs are effective mass theory (EMT) and the pseudopotential techniques. EMT uses a particle-in-a-box model where the electron and hole masses are given by their bulk values. EMT is an intuitive description that explains general trends seen in experiments. The atomistic pseudopotential technique can be applied to large systems, but requires careful parameterization for each material. Ab initio approaches use minimal parameterization and are applicable to most materials. This makes them particularly useful for studying dopants, defects, ligands, core/shell systems and QD synthesis. The Hartree-Fock (HE) method and density functional theory (DFT) have been around for many decades, while time domain (TD) DFT and non-adiabatic molecular dynamics (NAMD) are more recent areas of research. Currently, ab initio TDDFT/NAMD is the only... 

Owing to the fundamental and practical importance of electron-phonon coupling in photovoltaic nanomaterials, it is crucial to understand how the electron-phonon relaxation depends on a variety of factors including material, temperature, nanoparticle size and shape, surface terminations, surfactants, and so on. Recently, a non-adiabatic molecular dynamics approach has been developed to simulate the electron relaxation process in QDs s 60 process has been used to investigate several different sys-... 

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