AB INITIO Quantum molecular dynamics by Ben-nun M., Martinez T.J.

By Ben-nun M., Martinez T.J.

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For a comparison of individual time traces as well as averaged ones see the original paper, Ref. ) The computational effort associated with the hybrid method was over an order of magnitude less than that for the full ab initio dynamics, an impressive reduction given the high accuracy of the interpolated surfaces. The results are encouraging, but it remains to be seen whether similar accuracy and reduction in computational effort can be obtained for larger systems (10–20 atoms). A second molecule that we have studied using the AIMS method is ethylene.

For the conditions chosen in our calculations, we ab initio quantum molecular dynamics 479 Figure 8. Li þ H2: Ground-state population as a function of time for a representative initial basis function (solid line) and the average over 25 (different) initial basis functions sampled (using a quasi-classical Monte Carlo procedure) from the Li(2p) þ H2(n ¼ 0; j ¼ 0) initial state at an impact parameter of 2 bohr. Individual nonadiabatic events for each basis function are completed in less than a femtosecond (solid line); and due to the sloped nature of the conical intersection (see Fig.

The absolute value of the average disrotatory angle as a function of time in femtoseconds. ) Lower inset: A onedimensional cut of the excited-state potential energy surface along the disrotatory and conrotatory coordinates. All other coordinates are kept at their ground-state equilibrium value, and the full and dashed lines correspond to two levels of electronic structure theory (see text for details). (Figure adapted from Ref. ) more sophisticated electronic wavefunction (SA-3-CAS(4/4)Ã SD). The same qualitative behavior along the conrotatory and disrotatory coordinates is observed with this more accurate treatment of the electronic structure.

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