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Molecular Dynamics in Strong Laser Fields: A New Algorithm for ab Initio Classical Trajectories

✍ Scribed by Schlegel, H. Bernhard


Book ID
120555498
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
661 KB
Volume
9
Category
Article
ISSN
1549-9618

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## Abstract A new computational scheme integrating ab initio multicenter molecular orbitals for determining forces of individual atoms in large cluster systems is presented. This method can be used to treat systems of many molecules, such as solvents by quantum mechanics. The geometry parameters ob