Feb 17, 2014

Amrit Nepal 070/MCSE/552

A STRATEGY FOR DETECTING EXTREME EIGENVALUES BOUNDING GAPS IN THE DISCRETE SPECTRUM OF SELF-ADJOINT OPERATORS
(An Overview on Research Paper

Overview
Project description Objective Results Project Key findings Results 1 Results 2 Conclusion

/ results

methodology

Introduction
Research By

James (Mac) Hyman Mathematical Modeling and Analysis, T-7 Mail Stop B284 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: +1.505.667-6294 Fax: +1.505.665.5757 Email: hyman@lanl.gov

Juan M. Restrepo Mathematics Department,

University of Arizona Tucson, AZ 85721 U.S.A.

Maurice Hasson Department of Mathematics

University of Arizona Tucson, AZ 85721 U.S.A.

voice: (520) 990-4866 fax: (520) 621-8322

E-mail: restrepo@physics.arizona.edu

voice: fax:

E-mail: hasson@math.arizona.edu

Published On
Computers & Mathematics with Applications
Volume 53, Issue 8, April 2007, Pages 12711283

Introduction
For a self- adjoint linear operator with discrete spectrum, the extreme eigenvalues define the boundaries of clusters in the spectrum of real eigenvalues.

a -1 0

a g

b 1

Fig: Schematic of the spectrum of Hermitian matrix M and the extreme eigenvalues with a and b corresponding to the outer ones and a and b being the inner ones, (a<a<b<b. M can have many inner extreme eigenvalues and their location need not determined by equal intervals. The extreme eigenvalues of A are implied by the relation M=I-A.

The outer extreme ones are the largest and the smallest eigenvalues. Here, a and b are outer extreme eigenvalues. It there are extended intervals in the spectrum in which no eigenvalues are present, the eigenvalues bounding these gaps are the inner extreme eigenvalues. Here a and b are inner extreme eigenvalues. This paper proposes an algorithm for accurate and efficient estimation of inner extreme eigenvalues by using techniques called Reverse Chebyshev Acceleration (RCA)

Background
Determination of cluster of eigenvalue is particularly important in computional chemistry. In many problems, estimate of cluster defining larger interval is of great interest in physics and chemistry.

a -1 0

a g

b 1

Fig: Schematic of the spectrum of Hermitian matrix M and the extreme eigenvalues with a and b corresponding to the outer ones and a and b being the inner ones, (a<a<b<b. M can have many inner extreme eigenvalues and their location need not determined by equal intervals. The extreme eigenvalues of A are implied by the relation M=I-A.

The outer extreme ones are the largest and the smallest eigenvalues. Here, a and b are outer extreme eigenvalues. It there are extended intervals in the spectrum in which no eigenvalues are present, the eigenvalues bounding these gaps are the inner extreme eigenvalues. Here a and b are inner extreme eigenvalues. This paper proposes an algorithm for accurate and efficient estimation of inner extreme eigenvalues by using techniques called Reverse Chebyshev Acceleration (RCA)

Background

Background

Introduction

RCA Algorithm
The RCA Algorithm.
1. We make a guess s for (0 < s < ). If (4.2) holds then all the eigenvalues of M are [,s][s,],. There are no eigenvalues in [s,s]. Choose s<s < and replace ss. If (4.3) holds it must be the case that some eigenvalues of M are contained( , ) Compute using (4.12),(4.8)and(4.11). And put s||. The resulting s is an estimate, to within machine accuracy, of .

2.

3.

Algorithm
a a -1 -1 a 0 1 1 0 b b b

The steps for identifying the rst gap are: 1. scale and shift: shift and scale the matrix, so that we obtain 1 (M g1I)/1, where 1 =max(|ag1|,|bg1|), as shown in Figure above 1 2. nding the closest inner eigenvalue: apply the RCA algorithm to nd the distance between g1 and the closest extreme eigenvalue. It could be 1 =(a1g1)/1 or 1 =(b1g1)/1. The outer extreme eigenvalues in the scaled-shifted matrix are now and . 3. determining whether the closest eigenvalue is 1 or 1: shift and scale the matrix to obtain (M (g1+)I)/, where =max(|ag1|,|bg1|). If (4.5) holds, 1 = (g1+)/,` otherwise, 1 = (g1)/. 3. nding the other inner extreme eigenvalue: if 1 = (g1+)/, we nd 1 as follows: shift and scale (M (g12)I)/+2, where +2=max(|ag1+2|,|bg1+2|), and apply the RCA algorithm to this matrix. if 1 = (g1)/, we nd 1 as follows: shift and scale (M (g1+2)I)/2, where 2 =max(|ag12|,|bg12|), and apply the RCA algorithm to this matrix. To nd a 2 and b 2 the procedure 1-4 is repeated with g1,1,1 replaced by g2,2,2, and so on.

Numerical Results

Conclusion
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