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Update to ACE‐molecule: Projector augmented wave method on lagrange‐sinc basis set
Author(s) -
Kang Sungwoo,
Ryu Seongok,
Choi Sunghwan,
Kim Jaewook,
Hong Kwangwoo,
Kim Woo Youn
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25106
Subject(s) - projector , sinc function , pseudopotential , basis set , spurious relationship , basis (linear algebra) , set (abstract data type) , convergence (economics) , grid , computational physics , wave function , mathematics , basis function , physics , mathematical analysis , quantum mechanics , computer science , molecule , optics , geometry , statistics , economics , programming language , economic growth
The projector augmented wave (PAW) method was implemented in a quantum chemistry package that uses Lagrange‐sinc basis set, namely ACE‐Molecule. Its numerical accuracy has been assessed for the AE6 test set and compared with that of Hartwigsen‐Goedecker‐Hutter type pseudopotentials with nonlinear core correction. The PAW method shows a rapid convergence toward complete basis set limits of all electron calculations, whereas the pseudopotential method has a significant deviation even at small grid spacing. To alleviate spurious egg‐box effects, the so‐called supersampling method is adopted to the operation of projector functions. It improved accuracy of total energy calculations at substantially large grid spacing but did not show significant difference in atomization energies from the results without supersampling, which is due to error cancellation. © 2016 Wiley Periodicals, Inc.