Abstract
Predicting the structural and electronic properties of complex systems is one of the outstanding problems in condensed matter physics. Central to most methods used in molecular dynamics is the repeated solution of large eigenvalue problems. This paper reviews the source of these eigenvalue problems, describes some techniques or solving them, and addresses the difficulties and challenges which are faced. Parallel implementations are also discussed.
Original language | English (US) |
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Pages (from-to) | 563-578 |
Number of pages | 16 |
Journal | BIT Numerical Mathematics |
Volume | 36 |
Issue number | 3 |
DOIs | |
State | Published - Sep 1996 |
Keywords
- Eigenvalue problem
- Electronic structure calculation
- Paralell implementation