Large-scale electronic structure theory for simulating nanostructure process

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 (10)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Maximally-localized generalized Wannier functions for composite energy bands
• Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory
• Krylov Subspace Method for Molecular Dynamics Simulation based on 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
• Theory of composite-band Wannier states and order-N electronic-structure calculations
• Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation
• Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon

Cited by in corpus (9)

• O(N) methods in electronic structure calculations
• Efficient linear scaling method for computing the thermal conductivity of disordered materials
• An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system
• Domain boundary formation in helical multishell gold nanowire
• Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation
• Accuracy control in ultra-large-scale electronic structure calculation
• A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces --
• Linear scaling calculation of a n-type GaAs quantum dot
• Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond