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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.