LANGEVIN MOLECULAR DYNAMICS DERIVED FROM EHRENFEST DYNAMICS
نویسندگان
چکیده
منابع مشابه
Ab initio Ehrenfest dynamics.
We present an ab initio direct Ehrenfest dynamics scheme using a three time-step integrator. The three different time steps are implemented with nuclear velocity Verlet, nuclear-position-coupled midpoint Fock integrator, and time-dependent Hartree-Fock with a modified midpoint and unitary transformation algorithm. The computational cost of the ab initio direct Ehrenfest dynamics presented here ...
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ژورنال
عنوان ژورنال: Mathematical Models and Methods in Applied Sciences
سال: 2011
ISSN: 0218-2025,1793-6314
DOI: 10.1142/s0218202511005751