manual   quickstart   instguide   update   basis

Next: 30.1 Compilation Up: Users Manual Previous: 29.2.2 Restarting calculations   Contents   Index   PDF

30 AB INITIO MULTIPLE SPAWNING DYNAMICS

AIMS is a multi-state first-principles dynamics program written by

Benjamin G. Levine, Joshua D. Coe, Aaron M. Virshup, Hongli Tao, Christian R. Evenhuis, William J. Glover, Toshifumi Mori, Michal Ben-Nun and Todd J. Martinez.

Bibliography:

B. G. Levine, J. D. Coe, A. M. Virshup and T. J. Martinez, Chem. Phys. 347, 3 (2008).
M. Ben-Nun and T. J. Martinez, Chem. Phys. Lett. 298 57 (1998).

All publications resulting from use of this program must acknowledge the above. See also:

B. G. Levine and T. J. Martinez, J. Phys. Chem. A 113, 12815 (2009).
T. J. Martinez, Acc. Chem. Res. 39, 119 (2006).

The AIMS module implements the Ab Initio Multiple Spawning method to perform dynamics calculations on multiple electronic states. Although the program was designed for non-adiabatic dynamics with CASSCF wavefunctions, it can be used quite generally for first principles molecular dynamics, provided that nuclear gradients are available.

AIMS provides a description of a time-evolving molecular wavepacket with a multi-configurational, product gaussian function basis. To allow the size of the basis set to remain small while describing the wavepacket dynamics, the centers of the full-dimensional gaussian functions follow classical trajectories while their widths are kept fixed (the frozen Gaussian approximation). When these classical trajectories encounter regions of large non-adiabatic coupling to another electronic state, new basis functions are spawned on the coupled state and the Time Dependent Schrödinger Equation is solved in order to describe population transfer between the electronic states. In this way, the description of the wavepacket can be systematically improved by increasing the number of initial trajectory basis functions, while reducing the coupling threshold at which trajectories spawned. Alternatively, spawning can be disabled, and the method will reduce to traditional first-principles classical molecular dynamics when a single trajectory basis function is used.



Subsections

Next: 30.1 Compilation Up: Users Manual Previous: 29.2.2 Restarting calculations   Contents   Index   PDF

manual   quickstart   instguide   update   basis

molpro@molpro.net 2017-10-23