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... 

L. Rosso and M. E. Tuckerman, An adiabatic molecular dynamics method for the... 

L. Rosso and M. E. Tuckerman (2002) An adiabatic molecular dynamics method for the calculation of free energy profiles. Mol. Simul. 28, p. 91... 

D. Rodriguez-Gomez, E. Darve, and A. Pohorille (2004) Assessing the efficiency of free energy calculation methods J. Chem,. Phys. 120, p. 3563 L. Rosso, P. Minary, Z. Zhu, and M. Tuckerman (2002) On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles. J. Chem. Phys. 116, pp. 4389-4402... 

Abrams, J.B., Rosso, L., Tuckerman, M.E. Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics. J. Chem. Phys. 2006,125, 074115. 

The calculation of excited-state energies and of gradients based on the frozen ionic bonds approximation (as outlined in Ref. 45) is, from a computational point of view, considerably less demanding in comparison with other approaches such as RPA, CASSCF or Cl, and provides comparable accuracy. Therefore, this approach allows to carry out adiabatic molecular dynamics in the excited state, by calculating the forces on the fly (cf Ref. 45) applicable to relatively large systems. This is particularly convenient for the simulation of time-dependent transitions for which an ensemble of trajectories is needed. Moreover, the fast computation of nonadiabatic couplings on the fly allows one also to carry out nonadiabatic MD as outlined in Ref. 46. Of course, the application is limited to systems for which the frozen ionic bonds approximation offers an adequate description. 

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... 

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