Nonlinear eigenvalue problems in Density Functional Theory calculations
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.
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- Conference: Presented at: Linear and Nonlinear Eigenproblems for PDEs, Oberwolfach, Germany, Aug 09 - Aug 15, 2009
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- Lawrence Livermore National Laboratory (LLNL), Livermore, CA
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- United States
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 99 GENERAL AND MISCELLANEOUS; ATOMS; CHEMISTRY; EIGENVALUES; ELECTRONIC STRUCTURE; FUNCTIONALS; GROUND STATES; MINIMIZATION; WAVE FUNCTIONS
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