Publication record
A self-contained and portable density functional theory library
for use in ab-initio quantum chemistry programs
| Title | A self-contained and portable density functional theory library
for use in ab-initio quantum chemistry programs |
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| Authors | P. Sałek and A. Heßelmann |
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| Citation | J Comp. Chem, 28, 2569 (2007) |
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| Doi: | |
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| Year | 2007 |
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| Field | Molecular electronics and photonics |
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| Section | Large system methods |
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| Sub-section | Theoretical methods |
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| Keywords | dft, exchange-correlation functionals |
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| Abstract | 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. |
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