Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Reply to "comment on 'Nonanalyticity of the optimized effective potential with finite basis sets' "
Δημιουργός/Συγγραφέας:	Gidopoulos N.I. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N.
Ημερομηνία:	2013
Γλώσσα:	Αγγλικά
ISSN:	1050-2947
DOI:	10.1103/PhysRevA.88.046502
Περίληψη:	The Comment by Friedrich does not dispute the central result of our paper that nonanalytic behavior is present in long-established mathematical pathologies arising in the solution of finite basis optimized effective potential (OEP) equations. In the Comment, the terms "balancing of basis sets" and "basis-set convergence" imply a particular order towards the limit of a large orbital basis sets where the large-orbital-base limit is always taken first, before the large-auxiliary-base limit, until overall convergence is achieved, at a high computational cost. The authors claim that, on physical grounds, this order of limits is not only sufficient, but also necessary in order to avoid the mathematical pathologies. In response to the Comment, we remark that it is already written in our paper that the nonanalyticity trivially disappears with large orbital basis sets. We point out that the authors of the Comment give an incorrect proof of this statement. We also show that the order of limits towards convergence of the potential is immaterial. A recent paper by the authors of the Comment proposes a partial correction for the incomplete orbital basis error in the full-potential linearized augmented-plane-wave method. Similar to the correction developed in our paper, this correction also benefits from an effectively complete orbital basis, even though only a finite orbital basis is employed in the calculation. This shows that it is unnecessary to take, in practice, the limit of an infinite orbital basis in order to avoid mathematical pathologies in the OEP. Our paper is a significant contribution in that direction with general applicability to any choice of basis sets. Finally, contrary to an allusion in the abstract and assertions in the main text of the Comment that unphysical oscillations of the OEP are supposedly attributed to the common energy denominator approximation, in fact, such anomalies arise with the full treatment of the small eigenvalues of the density response function. This characteristic of the finite basis OEP is well known in the literature but also is clearly demonstrated in our paper.
Τίτλος πηγής δημοσίευσης:	Physical Review A - Atomic, Molecular, and Optical Physics
Τόμος/Κεφάλαιο:	88
Τεύχος:	4
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2013 American Physical Society.
Όροι και προϋποθέσεις δικαιωμάτων:	All Open Access, Green
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο