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A novel method for computing bond—bond interactions of large systems

✍ Scribed by Charles H. Patterson


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
427 KB
Volume
213
Category
Article
ISSN
0009-2614

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✦ Synopsis


A method for rapidly computing electric dipolar susceptibilities of large systems such as semiconductor surfaces is given. Bond polarisabilities and bond-bond interactions are calculated by an ab initio technique. Bond interactions are also calculated by a point-dipole model where bond dipoles are assumed to be point dipoles located at the bond midpoints, interacting by pointdipole electric fields. The feasibility of applying the method to large systems depends on the fact that point-dipole-bond interactions agree with ab initio computed interactions for bonds further than two bond distances apart so that only a few bond interactions need be calculated from first principles.


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