Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory

Abstract

For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the essential character of the Hamiltonian within a limited number of basis set. Its validation is confirmed by the convergence property of the density matrix within the subspace. The following quantities are calculated; energy, force, density of states, and energy spectrum. Molecular dynamics simulation of Si(001) surface reconstruction is examined as an example, and the results reproduce the mechanism of asymmetric surface dimer.

7 pages, 3 figures; corrected typos; to be published in Journal of the Phys. Soc. of Japan

References in corpus (4)

• Block bond-order potential as a convergent moments-based method
• Dynamical brittle fractures of nanocrystalline silicon using large-scale electronic structure calculations
• Theory of composite-band Wannier states and order-N electronic-structure calculations
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Cited by in corpus (15)

• O(N) methods in electronic structure calculations
• Linear scaling Krylov subspace method for large scale {\it ab initio} electronic structure calculations of metals
• Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory
• An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system
• Nanoscale structures formed in silicon cleavage studied with large-scale electronic structure alculations; surface reconstruction, step and bending
• Large-scale electronic structure theory for simulating nanostructure process
• Domain boundary formation in helical multishell gold nanowire
• Efficient and Accurate Linear Algebraic Methods for Large-scale Electronic Structure Calculations with Non-orthogonal Atomic Orbitals
• Ten-million-atom electronic structure calculations on the K computer with a massively parallel order-N theory
• Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon
• 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 --
• GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers
• Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond