Partial Differential Equations - Modelling and ... - ResearchGate
Partial Differential Equations - Modelling and ... - ResearchGate Partial Differential Equations - Modelling and ... - ResearchGate
154 G. Bencteux et al. and set Z k+1 1 = ˜Z k 1 + α ∗ ˜Zk 2 √1+(α∗ ) 2 , Zk+1 2 = −α∗ ˜Zk 1 + ˜Z 2 k √ 1+(α∗ ) . (12) 2 This algorithm operates at two levels: a fine level where two problems of dimension N b are solved (rather than one problem of dimension 2N b ); a coarse level where a problem of dimension 2 is solved. The local step monotonically reduces the objective function; however, it may not converge to the global optimum. The technical problem is that the Lagrange multipliers associated with the constraint 〈Z 1 ,Z 2 〉 = 0 may converge to different values in the two subproblems associated with the local step. The global step again reduces the value of the objective function since ˜Z 1 k and ˜Z 2 k are feasible in the global step. The combined algorithm (local step + global step), therefore, makes the objective function monotonically decrease. The simple case H 1 = H 2 is interesting to consider. First, if the algorithm is initialized with Z2 0 = 0 in the first line of (9), it is easily seen that the local step is sufficient to converge to the global minimizer, in one single step. Second, it has been proved in [Bar05] that for a more general initial guess and under some assumption on the eigenvalues of the matrix H 1 , this algorithm globally converges to an optimal solution of (8). Ongoing work [BCHL] aims at generalizing the above proof when the additional assumption on eigenvalues is omitted. The analysis of the convergence in the case H 1 ≠ H 2 is a longer term goal. 3 The Multilevel Domain Decomposition (MDD) Algorithm We define, for all p-tuple (C i ) 1≤i≤p , ) p∑ ( ) E ((C i ) 1≤i≤p = Tr H i C i Ci t , (13) i=1 and set by convention U 0 = U p =0. (14) It has been shown in [BCHL07] that updating the block sizes m i along the iterations is crucial to make the domain decomposition algorithm converge toward a good approximation of the solution to (5). It is, however, observed in practice that after a few iterations, the block sizes have converged (they do not vary in the course of the following iterations). This is why, for the sake of clarity, we have chosen to present here a simplified version of the algorithm where block sizes are held constant along the iterations. For a description of the complete algorithm with variable block sizes, we refer to [BCHL07]. At iteration k, we have at hand a set of matrices (Ci k) 1≤i≤p such that Ci k ∈M n,mi (R), [Ci k]t Ci k = I mi ,[Ci k]t TCi+1 k = 0. We now explain how to compute the new iterate (C k+1 i ) 1≤i≤p .
Domain Decomposition Approach for Computational Chemistry 155 Step 1: Local fine solver. (a) For each i, find inf { Tr ( H i C i Ci t ) , Ci ∈M n,mi (R), Ci t C i = I mi , [Ci−1] k t TC i =0, Ci t TCi+1 k =0 } . (15) This is done via diagonalization of the matrix H i in the subspace { Vi k = x ∈ R n , [ Ci−1] k t } Tx =0, x t TCi+1 k =0 , i.e. diagonalize P k i H iP k i where P k i is the orthogonal projector on Vi k. This provides (at least) n − m i−1 − m i+1 real eigenvalues and associated orthonormal vectors x k i,j . The latter are T -orthogonal to the column vectors of Ci−1 k and Ck i+1 . (b) Collect the lowest m i vectors x k i,j in the n × m i matrix ˜C i k. Step 2: Global coarse solver. Solve U ∗ = arg inf {f(U), U =(U i ) i , ∀ 1 ≤ i ≤ p − 1, U i ∈M mi+1,mi (R)} , (16) where (( f(U) =E C i (U) ( C i (U) t C i (U) ) ) ) − 1 2 (17) and C i (U) = ˜C i k + T ˜C ( i+1U k i [ ˜C ) ( i k ] t TT t ˜Ck i − T t ˜Ck i−1 Ui−1 t [ ˜C i k ] t T t T ˜C ) i k . (18) Next set, for all 1 ≤ i ≤ p, ( −1/2 C k+1 i = C i (U ∗ ) C i (U ∗ ) t C i (U )) ∗ . (19) Notice that in Step 1, the computations of each odd block is independent from the other odd blocks, and obviously the same for even blocks. Thus, we use here a red/black strategy. In the global step, we perturb each variable by a linear combination of the adjacent variables. The matrices U =(U i ) i in (16) play the same role as the real parameter α in the toy example, the equation (10). The perturbation is designed so that the constraints are satisfied. However, our numerical experiments show that this is not exactly the case, in the sense that, for some i, [C k+1 i ] t T [C k+1 i+1 ] may present coefficients as large as about 10−3 . All linear scaling algorithms have difficulties in ensuring this constraint. We should mention here that in our case, the resulting deviation of C t C from identity is small, C t C being in any case block tridiagonal. In practice, we reduce the computational cost of the global step, by again using a domain decomposition method. The blocks (C i ) 1≤i≤p are collected i
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154 G. Bencteux et al.<br />
<strong>and</strong> set<br />
Z k+1<br />
1 = ˜Z k 1 + α ∗ ˜Zk 2 √1+(α∗<br />
) 2 ,<br />
Zk+1 2 = −α∗ ˜Zk 1 + ˜Z 2<br />
k √<br />
1+(α∗ ) . (12)<br />
2<br />
This algorithm operates at two levels: a fine level where two problems of<br />
dimension N b are solved (rather than one problem of dimension 2N b ); a coarse<br />
level where a problem of dimension 2 is solved.<br />
The local step monotonically reduces the objective function; however, it<br />
may not converge to the global optimum. The technical problem is that the<br />
Lagrange multipliers associated with the constraint 〈Z 1 ,Z 2 〉 = 0 may converge<br />
to different values in the two subproblems associated with the local step. The<br />
global step again reduces the value of the objective function since ˜Z 1<br />
k <strong>and</strong><br />
˜Z 2 k are feasible in the global step. The combined algorithm (local step +<br />
global step), therefore, makes the objective function monotonically decrease.<br />
The simple case H 1 = H 2 is interesting to consider. First, if the algorithm<br />
is initialized with Z2<br />
0 = 0 in the first line of (9), it is easily seen that the<br />
local step is sufficient to converge to the global minimizer, in one single step.<br />
Second, it has been proved in [Bar05] that for a more general initial guess <strong>and</strong><br />
under some assumption on the eigenvalues of the matrix H 1 , this algorithm<br />
globally converges to an optimal solution of (8). Ongoing work [BCHL] aims<br />
at generalizing the above proof when the additional assumption on eigenvalues<br />
is omitted. The analysis of the convergence in the case H 1 ≠ H 2 is a longer<br />
term goal.<br />
3 The Multilevel Domain Decomposition (MDD)<br />
Algorithm<br />
We define, for all p-tuple (C i ) 1≤i≤p ,<br />
) p∑ ( )<br />
E<br />
((C i ) 1≤i≤p = Tr H i C i Ci<br />
t , (13)<br />
i=1<br />
<strong>and</strong> set by convention<br />
U 0 = U p =0. (14)<br />
It has been shown in [BCHL07] that updating the block sizes m i along the<br />
iterations is crucial to make the domain decomposition algorithm converge<br />
toward a good approximation of the solution to (5). It is, however, observed<br />
in practice that after a few iterations, the block sizes have converged (they do<br />
not vary in the course of the following iterations). This is why, for the sake of<br />
clarity, we have chosen to present here a simplified version of the algorithm<br />
where block sizes are held constant along the iterations. For a description of<br />
the complete algorithm with variable block sizes, we refer to [BCHL07].<br />
At iteration k, we have at h<strong>and</strong> a set of matrices (Ci k) 1≤i≤p such that<br />
Ci k ∈M n,mi (R), [Ci k]t Ci k = I mi ,[Ci k]t TCi+1 k = 0. We now explain how to<br />
compute the new iterate (C k+1<br />
i ) 1≤i≤p .