Summary.
The Car-Parrinello (CP) approach to ab initio molecular dynamics serves as an approximation to time-dependent Born-Oppenheimer (BO) calculations. It replaces the explicit minimization of the energy functional by a fictitious Newtonian dynamics and therefore introduces an artificial mass parameter \(\mu\) which controls the electronic motion. A recent theoretical investigation shows that the CP-error, i.e., the deviation of the CP–solution from the BO-solution decreases like \(\mu^{1/2}\) asymptotically. Since the computational effort increases like \(\mu^{-1/2}\), the choice of \(\mu\) has to find a compromise between efficiency and accuracy. The asymptotical result is used in this paper to construct an easily implemented algorithm which automatically controls \(\mu\): the parameter \(\mu\) is repeatedly adapted during the simulation by choosing \(\mu\) as large as possible while pushing an error measure below a user-given tolerance. The performance and reliability of the algorithm is illustrated by a typical example.
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Received March 10, 1998
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Bornemann, F., Schütte, C. Adaptive accuracy control for Car-Parrinello simulations. Numer. Math. 83, 179–186 (1999). https://doi.org/10.1007/s002110050445
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DOI: https://doi.org/10.1007/s002110050445