Nonanalyticity of the optimized effective potential with finite basis sets
Abstract
We show that the finite-basis optimized effective potential (OEP) equations exhibit previously unknown singular behavior.Imposing continuity, we derive new well-behaved finite-basis-set OEP equations that determine OEP for any orbital and any large enough potential basis sets and which adopt an analytic solution via matrix-inversion.
- Publication:
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arXiv e-prints
- Pub Date:
- July 2011
- arXiv:
- arXiv:1107.6007
- Bibcode:
- 2011arXiv1107.6007G
- Keywords:
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- Condensed Matter - Other Condensed Matter;
- Physics - Chemical Physics
- E-Print:
- Physical Review A, 85, 052508 (2012)