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A self‐contained and portable density functional theory library for use in Ab Initio quantum chemistry programs
Author(s) -
Sałek Paweł,
Hesselmann Andreas
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20758
Subject(s) - correctness , density functional theory , computer science , code (set theory) , set (abstract data type) , stability (learning theory) , hybrid functional , ab initio , functional approach , derivative (finance) , theoretical computer science , mathematics , computational chemistry , algorithm , computational science , programming language , chemistry , quantum mechanics , physics , human–computer interaction , machine learning , financial economics , economics
A major unresolved problem of density functional theory is the yet unknown exchange‐correlation functional, which leads to a proliferation of its less or more successful approximations. A practical implementation of these numerous functionals can present a substantial challenge particularly if the higher order functional derivatives are required. We present a systematic method of functional implementation. The method allows a clean handling of a large number of functionals in a mutually independent way. We developed an extensive set of automatic test routines to facilitate functional and derivative testing with respect to the implementation correctness and numerical stability. An integral part of the presented solution is a program for automatic code generation from analytical formulas that uses only freely available tools. Code for evaluation of functionals and their first, second, third, and fourth derivatives can be generated, which accelerates the development, implementation, and testing of new functionals. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007