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Polynomial Jacobi Davidson Method for Large/Sparse Eigenvalue Problems

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Polynomial Jacobi Davidson Method for Large/Sparse Eigenvalue Problems

Tsung-Ming Huang

Department of Mathematics National Taiwan Normal University, Taiwan

April 28, 2011

T.M. Huang (Taiwan Normal Univ.) Poly. JD method for PEP April 28, 2011 1 / 42

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Outline

1 Jacobi’s orthogonal component correction

2 Davidson’s method

3 Jacobi-Davidson method

4 Polynomial Jacobi-Davidson method

5 Non-equivalence deflation

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References

SIAM J. Matrix Anal. Vol. 17, No. 2, PP. 401-425, 1996, Van der Vorst etc.

BIT. Vol. 36, No. 3, PP. 595-633, 1996, Van der Vorst etc.

T.-M. Hwang, W.-W. Lin and V. Mehrmann, SIAM J. Sci. Comput.

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Some basic theorems

Theorem 1

Let X be an eigenspace of A and let X be a basis for X . Then there is a unique matrix L such that

AX = XL.

The matrix L is given by

L = XIAX, where XI is a matrix satisfying XIX = I.

If (λ, x) is an eigenpair of A with x ∈ X , then (λ, XIx)is an eigenpair of L. Conversely, if (λ, u) is an eigenpair of L, then (λ, Xu) is an eigenpair of A.

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Proof: Let

X = [x1· · · xk] and Y = AX = [y1· · · yk] .

Since yi∈ X and X is a basis for X , there is a unique vector `i such that

yi = X`i. If we set L = [`1· · · `k], then AX = XL and

L = XIXL = XIAX.

Now let (λ, x) be an eigenpair of A with x ∈ X . Then there is a unique vector u such that x = Xu. However, u = XIx. Hence

λx = Ax = AXu = XLu ⇒ λu = λXIx = Lu.

Conversely, if Lu = λu, then

A(Xu) = (AX)u = (XL)u = X(Lu) = λ(Xu), so that (λ, Xu) is an eigenpair of A.

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Theorem 2 (Optimal residuals) Let [X X]be unitary. Let

R = AX − XL and SH = XHA − LXH. Then kRk and kSk are minimized when

L = XHAX, in which case

(a) kRk = kXHAXk, (b) kSk = kXHAXk, (c) XHR = 0.

T.M. Huang (Taiwan Normal Univ.) Poly. JD method for PEP April 28, 2011 6 / 42

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Proof: Set

 XH XH

 A

X X  =

 Lˆ H

G M

 . Then

 XH XH

 R =

 Lˆ H

G M

  XH XH

 X −

 XH XH

 XL =

 L − Lˆ G

 . It implies that

kRk =

 XH XH

 R

=

 L − Lˆ G

 , which is minimized when L = ˆL = XHAXand

min kRk = kGk = kXHAXk.

The proof for S is similar. If L = XHAX, then

XHR = XHAX − XHXL = XHAX − L = 0.

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Definition 3

Let X be of full column rank and let XI be a left inverse of X. Then XIAX is a Rayleigh quotient of A.

Theorem 4

Let X be orthonormal, A be Hermitian and R = AX − XL.

If `1, . . . , `kare the eigenvalues of L, then there are eigenvalues λj1, . . . , λjk of A such that

|`i− λji| ≤ kRk2 and v u u t

k

X

i=1

(`i− λji)2≤√

2kRkF.

T.M. Huang (Taiwan Normal Univ.) Poly. JD method for PEP April 28, 2011 8 / 42

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Jacobi’s orthogonal component correction, 1846

Consider the eigenvalue problem A

 1 z



 α cT b F

  1 z



= λ

 1 z



, (1)

where A is diagonal dominant and α is the largest diagonal element.

(1) is equivalent to

 λ = α + cTz, (F − λI)z = −b.

Jacobi iteration: (with z1 = 0)

 θk= α + cTzk,

(D − θkI)zk+1 = (D − F )zk− b (2) where D = diag(F ).

T.M. Huang (Taiwan Normal Univ.) Poly. JD method for PEP April 28, 2011 9 / 42

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Davidson’s method (1975)

Algorithm 1 (Davidson’s method) Given unit vector v, set V = [v]

Iterate until convergence

Compute desired eigenpair (θ, s) ofVTAV. Computeu = V sandr = Au − θu.

If (k r k2< ε), stop.

Solve(DA− θI)t = r.

Orthog. t ⊥ V → v, V = [V, v]

end

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Let uk= (1, zkT)T. Then

rk = (A − θkI)uk=

 α − θk+ cTzk (F − θkI)zk+ b



Substituting the residual vector rkinto linear systems (DA− θkI)tk= −rk, where DA=

 α 0

0 D

 , we get

(D − θkI)yk = −(F − θkI)zk− b

= (D − F )zk− (D − θkI)zk− b From (2) and above equality, we see that

(D − θkI)(zk+ yk) = (D − F )zk− b = (D − θkI)zk+1.

This implies that zk+1= zk+ ykas one step of JOCC starting with zk.

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Jacobi-Davidson method (1996)

k, uk): approx. eigenpair of A, θk≈ λ, with

uk= Vksk, VkTAVksk= θksk and k skk2= 1.

Definition 5

k, uk)is called a Ritz pair of A. θkis called a Ritz value and ukis a Ritz vector.

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Jacobi-Davidson method (1996)

k, uk): approx. eigenpair of A, θk≈ λ, with

uk= Vksk, VkTAVksk= θksk and k skk2= 1.

Then

uTkrk ≡ uTk(A − θkI)uk = sTkVkTAVksk− θksTkVkTVksk = 0 ⇒ rk⊥ uk Find the correctiont ⊥ uksuch that

A(uk+ t) = λ(uk+ t).

That is

(A − λI)t = λuk− Auk= −rk+ (λ − θk)uk.

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Since (I − ukuTk)rk= rk, we have

I − ukuTk (A − λI)t = −rk.

Correction equation

(I − ukuTk)(A − θkI) I − ukuTk t = −rk and t ⊥ uk,

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Solving correction vector t

Correction equation:

I − ukuTk (A − θkI)(I − ukuTk)t = −rk, t ⊥ uk. (3) Scheme SOneLS:

Use preconditioning iterative approximations, e.g., GMRES, to solve (3).

Use a preconditioner

Mp ≡ I − ukuTk M I − ukuTk , where M is an approximation of A − θkI. In each of the iterative steps, it needs to solve

Mpy = b, y ⊥ uk (4)

for a given b.

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Since y ⊥ uk, Eq. (4) can be rewritten as

I − ukuTk My = b ⇒ My = uTkMy uk+ b ≡ ηkuk+ b.

Hence

y = M−1b + ηkM−1uk, where

ηk= − uTkM−1b uTkM−1uk

.

SSOR preconditioner: Let A − θkI = L + D + U. Then M = (D + ωL)D−1(D + ωU ).

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Scheme ST woLS: Since t ⊥ uk, Eq. (3) can be rewritten as

(A − θkI)t = uTk(A − θkI)t uk− rk≡ εuk− rk. (5) Let t1and t2 be approximated solutions of the following linear systems:

(A − θkI)t = −rk and (A − θkI)t = uk, respectively. Then the approximated solution ˜tfor (5) is

˜t = t1+ εt2 for ε = −uTkt1 uTkt2

. Scheme SOneStep: The approximated solution ˜tfor (5) is

˜t = −M−1rk+ εM−1uk for ε = u>kM−1rk u>kM−1uk, where M is an approximation of A − θkI.

T.M. Huang (Taiwan Normal Univ.) Poly. JD method for PEP April 28, 2011 16 / 42

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Algorithm 2 (Jacobi-Davidson Method) Choose an n-by-m orthonormal matrix V0

Do k = 0, 1, 2, · · ·

Compute all the eigenpairs ofVkTAVks = λs.

Select the desired (target) eigenpair (θk, sk)with kskk2 = 1.

Computeuk = Vkskandrk = (A − θkI)uk. If (krkk2< ε), λ = θk, x = uk, Stop

Solve (approximately) atk⊥ uk from

(I − ukuTk)(A − θkI)(I − ukuTk)t = −rk. Orthogonalize tk⊥ Vk→ vk+1, Vk+1= [Vk, vk+1]

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Locking:

Vkwith VkV = Ikare convergentSchur vectors, i.e., AVk = VkTk

for someupper triangularTk. SetV = [Vk, Vq]with VV = Ik+q in k + 1-th iteration of Jacobi-Davidson Algorithm. Then

VAV =

 VkAVk VkAVq VqAVk VqAVq



=

 Tk VkAVq VqVkTk VqAVq



=

 Tk VkAVq 0 VqAVq

 . Restarting:

Keep the locked Schur vectors as well as the Schur vectors of interest in the subspace and throw away those we are not interested.

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Remark 1

If ε = 0, we obtain Davidson method with t1 = −(DA− θkI)−1r.

( ˜tis NOT orthogonal to uk )

If the linear systems in (6) are exactly solved, then the vector t becomes

t = ε(A − θkI)−1uk− uk. (6) Since t is made orthogonal to uk, (6) is equivalent to

t = (A − θkI)−1uk

which is equivalent to shift-invert power iteration. Hence it is quadratic convergence.

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Consider Ax = λx and assume that λ is simple.

Lemma 6

Consider w with wTx 6= 0. Then the map Fp



I −xwT wTx



(A − λI)



I −xwT wTx



is a bijection from w to w.

Proof: Suppose y⊥w and Fpy = 0. That is



I − xwT wTx



(A − λI)



I −xwT wTx

 y = 0.

Then it holds that

(A − λI)y = εx.

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Therefore, both y and x belong to the kernel of (A − λI)2. The

simplicity of λ implies that y is a scale multiple of x. The fact that y⊥w and xTw 6= 0implies y = 0, which proves the injectivity of Fp. An obvious dimension argument implies bijectivity.

Extension Fpt ≡



I − uuT uTu



(A − θI)



I − uuT uTu



t = −r, t ⊥ u, r ⊥ u.

Then

t ∈ u

Fp

r ∈ u.

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Theorem 7

Assume that the correction equation

I − uuT (A − θI) I − uuT t = −r, t ⊥ u (7) is solved exactly in each step of Jacobi-Davidson Algorithm. Assume uk= u → xand uTkxhas non-trivial limit. Then if ukis sufficiently chosen to x, then uk→ x with locally quadratical convergence and

θk= uTkAuk → λ.

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Proof: Suppose Ax = λx with x such that x = u + z for z ⊥ u. Then (A − θI) z = − (A − θI) u + (λ − θ) x = −r + (λ − θ) x. (8) Consider the exact solution z1 ⊥ u of (7):

(I − P ) (A − θI) z1 = − (I − P ) r, (9) where P = uuT. Note that (I − P ) r = r since u⊥r. Since

x − (u + z1) = z − z1 and z = x − u, for quadratic convergence, it suffices to show that

kx − (u + z1) k = kz − z1k = O kzk2 . (10) Multiplying (8) by (I − P ) and subtracting the result from (9) yields

(I − P ) (A − θI) (z − z1) = (λ − θ) (I − P ) z + (λ − θ) (I − P ) u. (11)

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Multiplying (8) by uT and using r ⊥ u leads to λ − θ = uT(A − θI) z

uTx . (12)

Since uTkxhas non-trivial limit, we obtain k (λ − θ) (I − P ) zk =

uT (A − θI) z

uTx (I − P ) z

. (13)

From (11), Lemma 6 and (I − P ) u = 0, we have kz − z1k =

h

(I − P ) (A − θkI) |u

k

i−1

(λ − θ) (I − P ) z

= h

(I − P ) (A − θkI) |u

k

i−1 uTk (A − θkI) z

uTkx (I − P ) z

= O kzk2 .

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Jacobi Davidson method as on accelerated Newton Scheme

Consider Ax = λx and assume that λ is simple. Choose wTx = 1.

Consider nonlinear equation

F (u) = Au − θ(u)u = 0 with θ (u) = wTAu wTu ,

where kuk = 1 or wTu = 1. Then F : {u|wTu = 1} → w. In particular, r ≡ F (u) = Au − θ (u) u ⊥ w.

Suppose uk≈ x and the next Newton approximation uk+1: uk+1 = uk− ∂F

∂u u=uk

!−1

F (uk) is given by uk+1= uk+ t, i.e., t satisfies that

∂F

∂u u=uk

!

t = F (uk) = −r.

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Since 1 = uTk+1w = (uk+ t)Tw = 1 + tTw, it implies that wTt = 0. By the definition of F , we have

∂F

∂u = A − θ (u) I −− wTAu uwT + wTu uwTA (wTu)2

= A − θI + wTAu

(wTu)2uwT −uwTA wTu =



I −ukwT wTuk



(A − θkI) . Consequently, the Jacobian of F acts on wand is given by

∂F

∂u u=uk

! t =



I − ukwT wTuk



(A − θkI) t, t ⊥ w.

Hence the correction equation of Newton method read as t ⊥ w,



I − ukwT wTuk



(A − θkI) t = −r,

which is the correction equation of Jacobi-Davidson method in (7) with w = u.

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Polynomial Jacobi-Davidson method

k, uk): approx. eigenpair of A(λ) ≡Pτ

k=0λkAk, θk≈ λ, with uk= Vksk, Vk>A(λ)Vksk= 0 and k skk2= 1.

Let

rk= A(θk)uk. Then

u>krk= u>kA(θk)uk= s>kVk>A(θk)Vksk= 0 ⇒ rk ⊥ uk Find the correctiontsuch that

A(λ)(uk+ t) = 0.

That is

A(λ)t = −A(λ)uk = −rk+ (A(θk) − A(λ))uk.

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Let

pk = A0k)uk

τ

X

i=1

i−1k Ai

! uk.

A(λ) = A − λI: pk= −uk,

(A(θk) − A(λ))uk = (λ − θk)uk= (θk− λk)pk

A(λ) = A − λB:

pk= −Buk,

(A(θk) − A(λ))uk= (λ − θk)Buk= (θk− λ)pk A(λ) =Pτ

i=0λiAiwith τ ≥ 2:

(A(θk) − A(λ))uk =



k− λ)A0k) −1

2(θk− λ)2A00k)

 uk

= (θk− λ)pk−1

2(θk− λ)2A00k)uk

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Hence

A(λ)t = −rk+ (θk− λ)pk−1

2(θk− λ)2A00k)uk Since rk⊥ uk, we have



I − pku>k u>kpk



A(λ)t = −rk−1

2(θk− λ)2



I − pku>k u>kpk



A00k)uk. Correction equation:



I − pku>k u>kpk



A(θk)(I − uku>k)t = −rk and t ⊥ uk,

or



I −pku>k u>kpk



(A − θkB)



I −ukp>k p>kuk



t = −rk and t ⊥Buk, with symmetric positive definite matrix B.

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Algorithm 3 (Jacobi-Davidson Algorithm for solving A(λ)x = 0) Choose an n-by-m orthonormal matrix V0

Do k = 0, 1, 2, · · ·

Compute all the eigenpairs ofVk>A(λ)Vk = 0.

Select the desired (target) eigenpair (θk, sk)with kskk2 = 1.

Computeuk = Vksk,rk= A(θk)ukandpk= A0k)uk. If (krkk2< ε), λ = θk, x = uk, Stop

Solve (approximately) atk⊥ uk from (I −pukTuTk

kpk)A(θk)(I − ukuTk)t = −rk. Orthogonalize tk⊥ Vk→ vk+1, Vk+1= [Vk, vk+1]

pk = A0k)uk

τ

X

i=1

i−1k Ai

! uk.

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Non-equivalence deflation of quadratic eigenproblems

Let λ1 be a real eigenvalue of Q(λ) ≡ λ2M + λC + K and x1, z1be the associated right and left eigenvectors, respectively, with zT1Kx1= 1.

Let

θ1 = (z1TM x1)−1. We introduce a deflated quadratic eigenproblem

Q(λ)x ≡e h

λ2M + λ ef C + eK i

x = 0, where

Mf = M − θ1M x1z1TM, Ce = C + θ1

λ1(M x1z1TK + Kx1z1TM ), Ke = K − θ1

λ21Kx1zT1K.

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Complex deflation

Let λ1 = α1+ iβ1be a complex eigenvalue of Q(λ) and

x1= x1R+ ix1I, z1 = z1R+ iz1I be the associated right and left eigenvectors, respectively, such that

Z1TKX1= I2, where X1 = [x1R, x1I]and Z1= [z1R, z1I]. Let

Θ1= (Z1TM X1)−1.

Then we introduce a deflated quadratic eigenproblem with Mf = M − M X1Θ1Z1TM,

Ce = C + M X1Θ1Λ−T1 Z1TK + KX1Λ−11 ΘT1Z1TM, Ke = K − KX1Λ−11 Θ1Λ−T1 Z1TK

in which Λ1 =

 α1 β1

−β1 α1

 .

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Theorem 8

(i) Let λ1 be a simple real eigenvalue of Q(λ). Then the spectrum of Q(λ)e is given by

(σ(Q(λ)){λ1}) ∪ {∞}

provided that λ216= θ1.

(ii) Let λ1 be a simple complex eigenvalue of Q(λ). Then the spectrum of eQ(λ)is given by

σ(Q(λ)){λ1, ¯λ1} ∪ {∞, ∞}

provided that Λ1ΛT1 6= Θ1.

Furthermore, in both cases (i) and (ii), if λ26= λ1 and (λ2, x2)is an eigenpair of Q(λ) then the pair (λ2, x2)is also an eigenpair of eQ(λ).

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Suppose that M, C, K are symmetric. Given an eigenmatrix pair (Λ1, X1) ∈ Rr×r× Rn×r of Q(λ), where Λ1 is nonsingular and X1 satisfies

X1TKX1= Ir, Θ1 := (X1TM X1)−1. We define ˜Q(λ) := λ2M + λ ˜˜ C + ˜K, where

M˜ := M − M X1Θ1X1TM,

C˜ := C + M X1Θ1Λ−T1 X1TK + KX1Λ−11 Θ1X1TM, K˜ := K − KX1Λ−11 Θ1Λ−T1 X1TK.

Theorem 9

Suppose that Θ1− Λ1ΛT1 is nonsingular. Then the eigenvalues of the real symmetric quadratic pencil ˜Q(λ)are the same as those of Q(λ) except that the eigenvalues of Λ1, which are closed under complex conjugation, are replaced by r infinities.

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Proof: Since (Λ1, X1)is an eigenmatrix pair of Q(λ), i.e., M X1Λ21+ CX1Λ1+ KX1 = 0,

we have

Q(λ)˜ = Q(λ) + [M X1(λIr+ Λ1) + CX1] Θ1Λ−T1 (X1TK − λΛT1X1TM )

= Q(λ) + Q(λ)X1(λIr− Λ1)−1Θ1Λ−T1 (X1TK − λΛT1X1TM ).

By using the identity

det(In+ RS) = det(Im+ SR), where R, ST ∈ Rn×m, we have

det[ ˜Q(λ)]

= det[Q(λ)]det[I + X1(λIr− Λ1)−1Θ1Λ−T1 (X1TK − λΛT1X1TM )]

= det[Q(λ)]det[Ir+ (λIr− Λ1)−1Θ1Λ−T1 (Ir− λΛT1Θ−11 )]

= det[Q(λ)]

det(λIr− Λ1)det(Θ1Λ−T1 − Λ1).

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Since (Θ1− Λ1ΛT1) ∈ Rr×ris nonsingular, we have det(Θ1Λ−T1 − Λ1) 6= 0.

Therefore, ˜Q(λ)has the same eigenvalues as Q(λ) except that r eigenvalues of Λ1 are replaced by r infinities.

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Non-equiv. deflation for cubic poly. eigenproblems

Let (Λ, Vu) ∈ Rr×r× Rn×r be an eigenmatrix pair of

A(λ) ≡ λ3A3+ λ2A2+ λA1+ A0 (14) with VuTVu= Irand 0 /∈ σ(Λ), i.e.,

A3VuΛ3+ A2VuΛ2+ A1VuΛ + A0Vu = 0. (15) Define a new deflated cubic eigenvalue problem by

A(λ)u = (λe 33+ λ22+ λ ˜A1+ ˜A0)u = 0, (16) where





0 = A0,

1 = A1− (A1VuVuT + A2VuΛVuT + A3VuΛ2VuT), A˜2 = A2− (A2VuVuT + A3VuΛVuT),

3 = A3− A3VuVuT.

(17)

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Lemma 10

Let A(λ) and eA(λ)be cubic pencils given by (14) and (16), respectively. Then it holds

A(λ) = A(λ) Ie n− λVu(λIr− Λ)−1VuT . (18) Theorem 11

Let (Λ, Vu)be an eigenmatrix pair of A(λ) with VuTVu = Ir. Then (i) (σ(A(λ))σ(Λ)) ∪ {∞} = σ( eA(λ)).

(ii) Let (µ, z) be an eigenpair of A(λ) with k z k2= 1and µ /∈ σ(Λ).

Define

˜

z = (In− µVuΛ−1VuT)z ≡ T (µ)z. (19) Then (µ, ˜z)is an eigenpair of eA(λ).

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Proof of Lemma: Using (17) and (15), and the fundamental matrix calculation, we have

A(λ)e = A(λ) − λ λ2A3VFVFT + λA2VFVFT + λA3VFΛVFT +A1VFVFT + A2VFΛVFT + A3VFΛ2VFT

= A(λ) − λ A3VF(λIr− Λ)3(λIr− Λ)−1VFT +3A3VFΛ(λIr− Λ)2(λIr− Λ)−1VFT +3A3VFΛ2(λIr− Λ)(λIr− Λ)−1VFT +A2VF(λIr− Λ)2(λIr− Λ)−1VFT +2A2VFΛ(λIr− Λ)(λIr− Λ)−1VFT

+A1VF(λIr− Λ)(λIr− Λ)−1VFT

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A(λ)e = A(λ) − λA3VF3Ir− Λ3) + A2VF2Ir− Λ2) +A1VF(λIr− Λ) + A0VF − A0VF] (λIr− Λ)−1VFT

= A(λ) − λA(λ)VF(λIr− Λ)−1VFT

= A(λ)In− λVF(λIr− Λ)−1VFT .

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Proof of Theorem: (i) Using the identity

det(In+ RS) = det(Im+ SR) and Lemma 10, we have

det( eA(λ)) = det(A(λ)) det In− λVF(λIr− Λ)−1VFT

= det(A(λ)) det In− λ(λIr− Λ)−1

= det(A(λ)) det(λIr− Λ)−1det(−Λ).

Since 0 /∈ σ(Λ), det(−Λ) 6= 0. Thus, eA(λ)and A(λ) have the same finite spectrum except the eigenvalues in σ(Λ). Furthermore, dividing Eq. (16) by λ3 and using the fact that

Ae3VF = (A3− A3VFVFT)VF = 0,

we see that (diagr{∞, · · · , ∞}, VF)is an eigenmatrix pair of eA(λ) corresponding to infinite eigenvalues.

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(ii) Since µ /∈ σ(Λ), the matrix T (µ) = (I − µVFΛ−1VFT)in (19) is invertible with the inverse

T (µ)−1= In− µVF(µIr− Λ)−1VFT. (20) From Lemma 10, we have

A(µ)˜e z = A(µ)In− µVF(µIr− Λ)−1VFT In− µVFΛ−1VFT z = 0.

This completes the proof.

T.M. Huang (Taiwan Normal Univ.) Poly. JD method for PEP April 28, 2011 42 / 42

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