ISSN:
0945-3245
Keywords:
Mathematics Subject Classification (1991):65M99, 34C15, 34C40, 70F20, 81Q15, 81V55
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mathematics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002110050445
Permalink
