相关论文: Large-scale electronic-structure theory and nanosc…
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…
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…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
The electronic properties of the cleavage InAs(110) surface are studied using a semi-empirical tight-binding method which employs an extended atomic-like basis set. We calculate the surface electronic band structure which is studied as a…
We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
This paper outlines the results from experiments performed to gain further information about the structure and properties of cleaved silicon surfaces, using vacuum cleavage luminescence detection methods. The experiments involved detecting…
An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
Silicon self-assembly at step edges in the initial stage of homoepitaxial growth on a vicinal Si(111) surface is studied by scanning tunneling microscopy (STM). The resulting atomic structures change dramatically from a parallel array of…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
This article is composed of two parts; In the first part (Sec. 1), the ultra-large-scale electronic structure theory is reviewed for (i) its fundamental numerical algorithm and (ii) its role in nano-material science. The second part (Sec.…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…