Subspace accelerated inexact Newton method for large scale wave functions calculations in Density Functional Theory
Journal Article
·
· Journal of Computational Physics
OSTI ID:969079
We describe an iterative algorithm to solve electronic structure problems in Density Functional Theory. The approach is presented as a Subspace Accelerated Inexact Newton (SAIN) solver for the non-linear Kohn-Sham equations. It is related to a class of iterative algorithms known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of real applications using a finite difference discretization and multigrid preconditioning.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 969079
- Report Number(s):
- LLNL-JRNL-405947; JCTPAH; TRN: US1000142
- Journal Information:
- Journal of Computational Physics, Vol. 229; ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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