A comparison of different methods to implement higher order derivatives of density functionals [electronic resource].
- Washington, D.C. : United States. Dept. of Energy. Office of Science, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- 31 pages : digital, PDF file
- Additional Creators:
- Brookhaven National Laboratory, United States. Department of Energy. Office of Science, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- Density functional theory is the dominant approach in electronic structure methods today. To calculate properties higher order derivatives of the density functionals are required. These derivatives might be implemented manually,by automatic differentiation, or by symbolic algebra programs. Different authors have cited different reasons for using the particular method of their choice. This paper presents work where all three approaches were used and the strengths and weaknesses of each approach are considered. It is found that all three methods produce code that is suffficiently performanted for practical applications, despite the fact that our symbolic algebra generated code and our automatic differentiation code still have scope for significant optimization. The automatic differentiation approach is the best option for producing readable and maintainable code.
- Report Numbers:
- E 1.99:bnl--112219-2016-ir
- Other Subject(s):
- Published through SciTech Connect.
Hubertus J.J. van Dam.
- Funding Information:
View MARC record | catkey: 23758810