F.A. Bornemann and Ch. Schutte, A mathematical investigation of the Car-Parrinello method, Konrad-Zuse-Zentrum fur Informationstechnik Berlin, Preprint SC 96-19 (1996)  Home/Search   Document Not in Database   Summary   Related Articles   Check

....Car and Parrinello [9] it consists in replacing the minimization problem by a fictitious (non physical) electronic dynamics which makes the electronic wave function evolve in the neighbourhood of the adiabatic state. From a mathematical point of view, the Car Parrinello method is investigated in [3]. All the models described so far can be attacked in a control theory approcah. Nevertheless, we prefer to concentrate on another type of models, to which we now turn. 86 ESAIM: Proc. Vol. 8, 2000, 77 94 4.2 A non adiabatic approximation Unfortunately, the adiabatic approximation is not ....

F.A. Bornemann and Ch. Schutte, A mathematical investigation of the Car-Parrinello method, Konrad-Zuse-Zentrum fur Informationstechnik Berlin, Preprint SC 96-19 (1996)

.... oe(z) A comparison of theoretical properties of (10) and (11) is given in [13] A bunch of time integrators for quantum classical molecular dynamics 5 3 Car Parrinello equations of ab initio molecular dynamics, constrained Newtonian dynamics In the Car Parrinello method [6] and see, e.g. [24,25,16,4]) the adiabatic time dependent Born Oppenheimer model is approximated by a fictitious Newtonian dynamics in which the electrons, represented by a set of wave functions fj j ig, follow the motion of the ions, represented by a set of positions fR J g. The model involves a small fictitious mass ....

F. A. Bornemann and Ch. Schutte. A mathematical investigation of the CarParrinello method. Preprint SC 96-19, ZIB Berlin, 1996. To appear in Numer. Math.

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