Phys. Rev. B 54, 13402–13405 (1996)Unified approach for the calculation of force constants and accelerated convergence of atomic coordinatesReceived 16 April 1996; published in the issue dated 15 November 1996 A method which simultaneously computes the force-constant matrix (FCM) and relaxes the atomic coordinates to the ground state of a generic system is introduced. The method is based on the optimization of the FCM as the atomic coordinates evolve to their ground-state configuration, using the variations in atomic positions and forces from previous iterations as inputs. Striking accelerated convergence as compared to traditional methods is obtained, as well as accurate vibrational frequencies with no additional cost. © 1996 The American Physical Society. © 1996 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.54.13402
DOI:
10.1103/PhysRevB.54.13402
PACS:
71.15.Mb, 61.50.Ah, 63.10.+a
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.