11 research outputs found
New Physics of the Partial Dislocation in Silicon Revealed through {\em Ab Initio} Calculation
Based on {\em ab initio} calculation, we propose a new structure for the
fundamental excitation of the reconstructed 30 partial dislocation in
silicon. This soliton has a rare structure involving a five-fold coordinated
atom near the dislocation core. The unique electronic structure of this defect
is consistent with the electron spin resonance signature of the hitherto
enigmatic thermally stable R center of plastically deformed silicon. We present
the first {\em ab initio} determination of the free energy of the soliton,
which is also in agreement with the experimental observation. This
identification suggests the possibility of an experimental determination of the
density of solitons, a key defect in understanding the plastic flow of the
material.Comment: 6 pages, 5 postscript figure
Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis
We present the first wavelet-based all-electron density-functional
calculations to include gradient corrections and the first in a solid. Direct
comparison shows this approach to be unique in providing systematic
``transparent'' convergence, convergence with a priori prediction of errors, to
beyond chemical (millihartree) accuracy. The method is ideal for exploration of
materials under novel conditions where there is little experience with how
traditional methods perform and for the development and use of chemically
accurate density functionals, which demand reliable access to such precision.Comment: 4 pages, 3 figures, 4 tables. Submitted to Phys. Rev. Lett. (updated
to include GGA
A Multiscale Approach to Determination of Thermal Properties and Changes in Free Energy: Application to Reconstruction of Dislocations in Silicon
We introduce an approach to exploit the existence of multiple levels of
description of a physical system to radically accelerate the determination of
thermodynamic quantities. We first give a proof of principle of the method
using two empirical interatomic potential functions. We then apply the
technique to feed information from an interatomic potential into otherwise
inaccessible quantum mechanical tight-binding calculations of the
reconstruction of partial dislocations in silicon at finite temperature. With
this approach, comprehensive ab initio studies at finite temperature will now
be possible.Comment: 5 pages, 3 figure
Beyond Wavelets: Exactness theorems for physical calculations
. This paper develops the use of wavelets as a basis set for the solution of physical problems exhibiting behavior over wide-ranges in length scale. In a simple diagrammatic language, this article reviews both the mathematical underpinnings of wavelet theory and the algorithms behind the fast wavelet transform. This article underscores the fact that traditional wavelet bases are fundamentally ill-suited for physical calculations and shows how to go beyond these limitations by the introduction of the new concept of semicardinality, which allows basic physical couplings to be computed exactly from very sparse information, thereby overcoming the limitations of traditional wavelet bases in the treatment of physical problems. The paper then explores the convergence rate of conjugate gradient solution of the Poisson equation in both semicardinal and lifted wavelet bases and shows the first solution of the Kohn-Sham equations using a novel variational principle. 1 Introduction Problems in the..