ACRES: An Efficient Method for First-Principles Electronic Structure Calculations of Complex Systems
- Sandia National Laboratories
The authors discuss their new implementation of the Adaptive Coordinate Real-space Electronic Structure (ACRES) method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version aims at making the method widely applicable and efficient, using high performance Fortran on parallel architectures. The scaling of various parts of an ACRES calculation is analyzed and compared to that of plane-wave based methods. The new developments that lead to enhanced performance, and their parallel implementation, are presented in detail. They illustrate the application of ACRES to the study of elemental crystalline solids, molecules and complex crystalline materials, such as blue bronze and zeolites.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 761950
- Report Number(s):
- SAND2000-2175J
- Journal Information:
- Modelling and Simulation in Materials Science Engineering, Journal Name: Modelling and Simulation in Materials Science Engineering
- Country of Publication:
- United States
- Language:
- English
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