Large-scale electronic structure theory for simulating nanostructure process
arXiv:cond-mat/0610563 · doi:10.1088/0953-8984/18/48/006
Abstract
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on two practical solver methods, Krylov-subspace method and generalized-Wannier-state method. A general theory called the 'multi-solver' scheme is also formulated, as a hybrid between different solver methods. Practical examples are carried out in several insulating and metallic systems with 10^3-10^5 atoms. All the theories provide general guiding principles of constructing an optimal calculation for simulating nanostructure processes, since a nanostructured system consists of several competitive regions, such as bulk and surface regions, and the simulation is designed to reproduce the competition with an optimal computational cost.
19 pages, 6 figures. To appear in J. Phys. Cond. Matt. A preprint PDF file in better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/index_e.html
References in corpus (4)
- Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory
- Nanoscale structures formed in silicon cleavage studied with large-scale electronic structure alculations; surface reconstruction, step and bending
- Dynamical brittle fractures of nanocrystalline silicon using large-scale electronic structure calculations
- Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon