Molecular dynamics spawning

Hudock et al. [126] used the ab initio molecular dynamics multiple spawning method to go beyond the static picture based on PES and include the time dependent dynamical behavior and predict time-resolved photoelectron spectroscopy results. According to these results the first ultrafast component of the photoelectron spectra of uracil corresponds to relaxation on the S2 minimum rather than nonadiabatic transitions to the Si state. The authors suggest that the radiationless relaxation from... 

II electronic states, 634-640 theoretical background, 625-626 triatomic molecules, 611-615 pragmatic models, 620-621 Ab initio multiple spawning (AIMS) conical intersection location, 491-492 direct molecular dynamics, 411-414 theoretical background, 360-361 Adiabatic approximation geometric phase theory ... 

Heller equations, direct molecular dynamics, Gaussian wavepackets and multiple spawning, 399-402 Hellmann-Feynman theorem ... 

Localized molecular orbital/generalized valence bond (LMO/GVB) method, direct molecular dynamics, ab initio multiple spawning (AIMS), 413-414 Longuet-Higgins phase-change rule conical intersections ... 

Wigner rotation/adiabatic-to-diabatic transformation matrices, 91-92 Multiple independent spawning (MIS), direct molecular dynamics, non-adiabatic coupling, 402... 

Multiple spawning, direct molecular dynamics ab initio multiple spawning, 411-414 non-adiabatic coupling, 399-402 Multivalued matrix elements, non-adiabatic coupling ... 

M. Ben-Nun, J. Quenneville, and T. J. Martinez (2000) Ab initio multiple spawning Photochemistry from first principles quantum molecular dynamics. J. Phys. Chem. A 104, p. 5161... 

Ben Nun, M., Quenneville, J., Martinez, T. J., Ab Initio Multiple Spawning Photochemistry from first Principles Quantum Molecular Dynamics, J. Phys. Chem. A 2000, 104, 5161 5175. 

The earliest research in a field builds on past work and this always makes it difficult to ascribe priority to important discoveries that lead to new directions or paradigms for future research. Certainly, there were many early investigations that used computer simulation of Newton s equations of motion to tackle important open problems. For instance, Hirschfelder et al. [2] studied the dynamics of the gas phase H + H2 reaction on a model potential surface to determine the reaction rate. In later years this investigation spawned the field of gas phase molecular dynamics. The paper by Fermi et al. [3] on the simulation of the dynamics of a model one-dimensional solid was influential in the field of non-linear dynamics. Neither these papers nor the body of work they stimulated had an immediate important impact on statistical mechanics [4]. 

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