A comparison of different methods to implement higher order derivatives of density functionals
- Brookhaven National Lab. (BNL), Upton, NY (United States)
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.
- Research Organization:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Biological and Environmental Research (BER)
- DOE Contract Number:
- SC00112704
- OSTI ID:
- 1336042
- Report Number(s):
- BNL-112219-2016-IR; BNL-112219-2016-INRE
- Country of Publication:
- United States
- Language:
- English
Similar Records
A Framework for Distributed Approximation of Moments with Higher-Order Derivatives through Automatic Differentiation
Low rank approach to computing first and higher order derivatives using automatic differentiation