Nonlinear eigenvalue problems in Density Functional Theory calculations [electronic resource].
- Published
- Washington, D.C. : United States. Dept. of Energy, 2009.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy. - Physical Description
- PDF-file: 5 pages; size: 0.1 Mbytes
- Additional Creators
- Lawrence Berkeley National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
Access Online
- Restrictions on Access
- Free-to-read Unrestricted online access
- Summary
- Developed in the 1960's by W. Kohn and coauthors, Density Functional Theory (DFT) is a very popular quantum model for First-Principles simulations in chemistry and material sciences. It allows calculations of systems made of hundreds of atoms. Indeed DFT reduces the 3N-dimensional Schroedinger electronic structure problem to the search for a ground state electronic density in 3D. In practice it leads to the search for N electronic wave functions solutions of an energy minimization problem in 3D, or equivalently the solution of an eigenvalue problem with a non-linear operator.
- Report Numbers
- E 1.99:llnl-proc-416304
llnl-proc-416304 - Subject(s)
- Other Subject(s)
- Note
- Published through SciTech Connect.
08/28/2009.
"llnl-proc-416304"
Presented at: Linear and Nonlinear Eigenproblems for PDEs, Oberwolfach, Germany, Aug 09 - Aug 15, 2009.
Fattebert, J. - Funding Information
- W-7405-ENG-48
View MARC record | catkey: 14061776