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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
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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 = kX⊥HAXk, (b) kSk = kXHAX⊥k, (c) XHR = 0.
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Proof: Set
XH X⊥H
A
X X⊥ =
Lˆ H
G M
. Then
XH X⊥H
R =
Lˆ H
G M
XH X⊥H
X −
XH X⊥H
XL =
L − Lˆ G
. It implies that
kRk =
XH X⊥H
R
=
L − Lˆ G
, which is minimized when L = ˆL = XHAXand
min kRk = kGk = kX⊥HAXk.
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.
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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 ).
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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)
(θk, uk): approx. eigenpair of A, θk≈ λ, with
uk= Vksk, VkTAVksk= θksk and k skk2= 1.
Definition 5
(θk, 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)
(θk, 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.
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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 Vk∗V = Ikare convergentSchur vectors, i.e., AVk = VkTk
for someupper triangularTk. SetV = [Vk, Vq]with V∗V = Ik+q in k + 1-th iteration of Jacobi-Davidson Algorithm. Then
V∗AV =
Vk∗AVk Vk∗AVq Vq∗AVk Vq∗AVq
=
Tk Vk∗AVq Vq∗VkTk Vq∗AVq
=
Tk Vk∗AVq 0 Vq∗AVq
. 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 w⊥and 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
(θk, 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 = A0(θk)uk≡
τ
X
i=1
iθi−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 =
(θk− λ)A0(θk) −1
2(θk− λ)2A00(ξk)
uk
= (θk− λ)pk−1
2(θk− λ)2A00(ξk)uk
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Hence
A(λ)t = −rk+ (θk− λ)pk−1
2(θk− λ)2A00(ξk)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
A00(ξk)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= A0(θk)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 = A0(θk)uk≡
τ
X
i=1
iθi−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 3A˜3+ λ2A˜2+ λ ˜A1+ ˜A0)u = 0, (16) where
A˜0 = A0,
A˜1 = A1− (A1VuVuT + A2VuΛVuT + A3VuΛ2VuT), A˜2 = A2− (A2VuVuT + A3VuΛVuT),
A˜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) − λA3VF(λ3Ir− Λ3) + A2VF(λ2Ir− 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.
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