As presented in the previous section, one possibility to compute approximate solutions to the microscopic problem defined by Eq. (2.1) involves the use of the Finite Element Method. Depending on the discretisation of the considered domain this may lead to large-scale systems. Especially in a multi-query context, as is the case in computational homogenisation, this leads to high computational costs. The solutions of such systems often lie in an affine subspace of lower dimension and therefore techniques to reduce the dimensionality of such problems are desired. Within the scope of this study a POD-based ROM approach is applied, including various hyper-reduction techniques.
Proper Orthogonal Decomposition
Consider discrete values \({\mathbf {a}_{\left( \bullet \right) }}_j\), e.g. displacement fluctuation values of the BVP of the micro-scale problem, solved using the Finite Element Method. These so-called snapshots are arranged into a matrix \(\mathbf {A}\)
$$\begin{aligned} \mathbf {A}_{\left( {\tilde{\mathbf {u}}}\right) } = \left[ {\mathbf {a}_{\left( {\tilde{\mathbf {u}}}\right) }}_1,...,{\mathbf {a}_{\left( {\tilde{\mathbf {u}}}\right) }}_{n_s} \right] \in \mathbb {R}^{n \times n_s} , \end{aligned}$$
(3.1)
with rank \(d \le \text {min}(n,n_s)\), n denoting the number of degrees of freedom of the FEM model and \(n_s\) the number of snapshots. These solutions span a certain space denoted by \(\mathscr {V}\). The snapshot POD [36] is then used to filter out the dominant characteristics, allowing the computation of an orthonormal basis, that best suites a rank \(l \ll d\) approximation of the snapshots in a least-squares sense. This task can be formulated as a constraint optimization problem. It can be shown that the solution of this optimization problem is given by the first l left singular vectors \(\mathbf {U}\left( :,1:l\right) \) of \(\mathbf {A}_{\left( {\tilde{\mathbf {u}}}\right) } = \mathbf {U \cdot \varvec{\varSigma } \cdot \mathbf {V}^T}\) called the POD basis of rank l [2, 40]. The basis vectors optimally represent the snapshots in a least-squares sense for the given rank l approximation. For the choice of a suitable l, it is useful to consider a truncation criterion \(\varepsilon \) in order to select the first l POD modes. For a system of rank d the criterion may be defined in terms of the singular values \(\sigma _i\) as
$$\begin{aligned} \frac{\sum \limits _{i=1}^{l} \sigma _i^2}{\sum \limits _{i=1}^{d} \sigma _i^2} \ge 1 - \varepsilon , \end{aligned}$$
(3.2)
which gives information about the ability of the truncated basis to reproduce the snapshots. In the following, POD bases will be abbreviated by \(\mathbf {U}^{\text {r}}_{\left( \bullet \right) }\), e.g. \(\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \in \mathbb {R}^{n \times l}\) for an l-dimensional POD basis of the displacement fluctuation field \({\tilde{\mathbf {u}}}\). In case of large snapshot sets, a nested POD as given in [4, 32] may be used, which in essence partitions the snapshots into smaller sets, computes a lower rank approximation of each set and eventually computes a POD of the low rank approximations of the snapshot sets.
Projection approaches
Introducing the dimensionality reduction for the primary unknown via the POD renders an overdetermined system of equations and therefore suitable projection techniques are required. The widely used Galerkin projection and an alternative Petrov-Galerkin projection are briefly reviewed in this section. For a more detailed discussion the reader is referred to [5, 35].
Galerkin projection
Employing the Galerkin projection the fluctuation field \({\tilde{\mathbf {u}}}\) and the test function are approximated using the POD basis vectors, i. e.
$$\begin{aligned} {\tilde{\mathbf {u}}}= \underset{n \times l}{\underbrace{\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}} \cdot \underbrace{\hat{\mathbf {u}}}_{l \times 1} \; \text { and }\; \delta \mathbf {u} = \underset{n \times l}{\underbrace{\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}} \cdot \underbrace{\delta \hat{\mathbf {u}}}_{l \times 1} , \end{aligned}$$
(3.3)
with the generalised coordinates \(\hat{\mathbf {u}}\) for the reduced model. Inserting the definitions from Eq. (3.3) into Eq. (2.17) renders the reduced nonlinear term
$$\begin{aligned} \hat{\mathbf {f}}= \underbrace{{\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}^{\mathbf {T}}}_{l \times n} \cdot \underbrace{\mathbf {f}\left( \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \cdot \hat{\mathbf {u}}\right) }_{n \times 1} \end{aligned}$$
(3.4)
and the corresponding reduced tangent stiffness matrix
$$\begin{aligned} \hat{\mathbf {K}}= \underbrace{{\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}^{\mathbf {T}}}_{l \times n} \cdot \underbrace{\mathbf {K}\left( \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \cdot \hat{\mathbf {u}}\right) }_{n \times n} \cdot \underbrace{{\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}}_{n \times l} . \end{aligned}$$
(3.5)
Recalling the dimension of the POD basis matrix \(\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \in \mathbb {R}^{n \times l}\), with n equal to the number of degrees of freedom and l the number of selected modes according to a chosen error criterion, the obvious benefit of this procedure is that now a system of equations for only l unknowns has to be solved. This decreases the computational cost especially for \(l \ll n\). Using the iterative Newton-Raphson scheme
$$\begin{aligned} \varDelta \hat{\mathbf {u}}= - \left[ {\hat{\mathbf {K}}}^k\right] ^{-1} \cdot {\hat{\mathbf {f}}} \end{aligned}$$
(3.6)
leads to the updated approximate solution
$$\begin{aligned} \hat{\mathbf {u}}^{k+1} = \hat{\mathbf {u}}^k + \varDelta \hat{\mathbf {u}}. \end{aligned}$$
(3.7)
As shown in [5, 35] this projection, which produces Eq. (3.6), is optimal in the sense that it minimizes the error between the solutions of the reduced and the full order model in the \(\mathbf {K}\)-norm:
$$\begin{aligned} \varDelta \hat{\mathbf {u}}= {\text {arg }\underset{ \mathbf {w} \in \mathbb {R}^{l}}{\text {min}}} \left\| \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \cdot \mathbf {w} - \left[ - \mathbf {K}^{-1} \cdot \mathbf {f}\right] \right\| _{\mathbf {K}} \end{aligned}$$
(3.8)
Thereby the tangent stiffness matrix has to be symmetric positive definite. It will be shown in Sect. 3.3 that neither of the hyper-reduction techniques discussed in this work guarantees the symmetry of the unreduced tangent stiffness matrix given in Eq. (3.20). Hence, the Galerkin projection combined with the hyper-reduction approaches as discussed within the work is not optimal in the sense of Eq. (3.8).
Petrov-Galerkin projection
As shown in Eq. (3.4) and Eq. (3.5) the Galerkin projection multiplies \({\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}^{\mathbf {T}}\) from the left. An alternative approach is given by selecting \({\left[ \mathbf {K}\cdot \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \right] }^{\mathbf {T}}\) to be multiplied from the left, which results in
$$\begin{aligned} \hat{\mathbf {f}}= \underbrace{ {\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}^{\mathbf {T}}{\mathbf {K}}^{\mathbf {T}}}_{l \times n} \cdot \underbrace{ \mathbf {f}}_{n \times 1} \end{aligned}$$
(3.9)
and
$$\begin{aligned} \hat{\mathbf {K}}= \underbrace{{\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}^{\mathbf {T}}{\mathbf {K}}^{\mathbf {T}}}_{l \times n} \cdot \underbrace{\mathbf {K}\left( \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \cdot \hat{\mathbf {u}}\right) }_{n \times n} \cdot \underbrace{{\mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}}_{n \times l} . \end{aligned}$$
(3.10)
This approach renders
$$\begin{aligned} \varDelta \hat{\mathbf {u}}= \text {arg } {\underset{\mathbf {w} \in \mathbb {R}^l}{\text {min}}} \left\| \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \cdot \mathbf {w} - \left[ - \mathbf {K}^{-1} \cdot \mathbf {f}\right] \right\| _{\mathbf {K}^{\text {T}}\mathbf {K}} \end{aligned}$$
(3.11)
and corresponds to the least-square problem
$$\begin{aligned} \varDelta \hat{\mathbf {u}}= \text {arg } {\underset{\mathbf {w} \in \mathbb {R}^l}{\text {min}}} \left\| \mathbf {K}\cdot \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \cdot \mathbf {w} + \mathbf {f}\right\| _{\varvec{2}}, \end{aligned}$$
(3.12)
requiring the tangent stiffness matrix solely to be regular [5, 35].
While reducing the number of unknowns, the nonlinear terms still have to be evaluated at the full scale and projected onto the subspace at every iteration step, which clearly limits the computational savings. Hence, further reduction techniques have to be applied in order to significantly reduce the computational cost.
Hyper-reduction
As previously highlighted, the direct projection approach still depends on the full scale dimension n, due to the evaluation of the nonlinear terms. There exists a variety of approximation techniques for nonlinearities such as Empirical Interpolation Method (EIM) [1], its extension Discrete Empirical Interpolation Method (DEIM) [7] or the Gappy-POD [5, 13], amongst others. It should be noted that, as shown in [18], employing hyper-reduction may lead to ill-posed systems, since the internal force vector, which is approximated using hyper-reduction, is zero at a converged state. Within our studies the bases for the subsequent hyper-reduction techniques are computed using snapshots of the internal force vector during the iterative solution process (the vector is non-zero). Hence, using a non-truncated basis for the approximated nonlinearity, one obtains the same internal force vector as that of the full order model, which justifies this approach. Within the present study the DEIM and the Gappy-POD in combination with the discussed projection approaches are compared and will therefore be shortly discussed.
Discrete empirical interpolation method
In essence, this method approximates a nonlinear function as
$$\begin{aligned} \mathbf {f}\left( {\tilde{\mathbf {u}}}\left( \mu \right) \right) \approx \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \cdot \mathbf {c}\left( {\tilde{\mathbf {u}}}\left( \mu \right) \right) , \end{aligned}$$
(3.13)
where the parameter \(\mu \) is introduced to denote the dependence of the fluctuation field on the macroscopic deformation gradient \(\mathbf {F^M}\), used to compute the macroscopic displacement field. The parameter stems from a suitable parameter space \(\mu \in \mathscr {D}\subset \mathbb {R}^d\), e. g. \( \mu = \left[ \text {F}^{\text {M}}_{11} , \text {F}^{\text {M}}_{12}, \text {F}^{\text {M}}_{21}, \text {F}^{\text {M}}_{22} \right] \in \mathscr {D}\subset \mathbb {R}^4\), for the two dimensional case. The direct projection approach requires the collection of snapshots \({\mathbf {a}_{\left( {\tilde{\mathbf {u}}}\right) }}_i\) of the Finite Element approximated fluctuation field arranged into \(\mathbf {A}_{\left( {\tilde{\mathbf {u}}}\right) }\) in order to compute the POD basis. Using DEIM, snapshots of the corresponding nonlinear function \({\mathbf {a}_{\left( \mathbf {f}\right) }}_i\), see Eq. (2.17), are collected during the iterative solution procedure in the offline phase and assembled into \(\mathbf {A}_{\left( \mathbf {f}\right) }\),
$$\begin{aligned} \mathbf {A}_{\left( \mathbf {f}\right) } = \left[ {\mathbf {a}_{\left( \mathbf {f}\right) }}_1,...,{\mathbf {a}_{\left( \mathbf {f}\right) }}_{n_s} \right] , \end{aligned}$$
(3.14)
where \(n_s\) equals the number of considered snapshots. Performing the POD of \(\mathbf {A}_{\left( \mathbf {f}\right) }\) renders the matrix \(\mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \in \mathbb {R}^{n \times k}\), representing a k-dimensional orthonormal basis, i.e. k modes are considered, for the space spanned by the snapshots of the nonlinear term. The coefficients of \(\mathbf {c}\) in Eq. (3.13) are computed using k rows of \(\mathbf {f}\left( {\tilde{\mathbf {u}}}\left( \mu \right) \right) \)
$$\begin{aligned} \mathscr {P}^{\mathbf {T}}\cdot \mathbf {f}= \left[ \mathscr {P}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \right] \cdot \mathbf {c}\end{aligned}$$
(3.15)
where \(\mathscr {P}\) denotes an extraction operator. This may be considered as a matrix composed of k vectors
$$\begin{aligned} \mathscr {P}= \left[ \mathbf {i}_{{\rho }_1}, ... , \mathbf {i}_{{\rho }_k} \right] \in \mathbb {R}^{n \times k} , \end{aligned}$$
(3.16)
where \(\mathbf {i}_{{\rho }_i} = \left[ 0,...,0,1,0,...,0 \right] ^{\mathbf {T}}\) denotes a vector in which the position of the only nonzero entry corresponds to the index \(\rho _i\) [7]. Since the matrix \( \left[ \mathscr {P}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \right] \) is always regular [7] the coefficients of \(\mathbf {c}\) can be uniquely determined. This leads together with Eq. (3.15) to the DEIM approximation
$$\begin{aligned} \mathbf {f}\; \approx \; \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \cdot \mathbf {c}\; = \; \underbrace{\mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \cdot \left[ \mathscr {P}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \right] ^{-1}}_{n \times k} \cdot \underbrace{\mathscr {P}^{\mathbf {T}}\cdot \mathbf {f}}_{k \times 1} . \end{aligned}$$
(3.17)
The nonlinear term \(\mathbf {f}\) now only needs to be evaluated at k entries specified by \(\mathscr {P}\). The corresponding DEIM indices \(\rho \) are determined using algorithm 1, proposed in [7], which computes the indices \(\rho \) based on the basis \(\mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) }\). The reduced nonlinear term reads after Galerkin projection
$$\begin{aligned} \hat{\mathbf {f}}\; = \; \underbrace{\left. \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }\right. ^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \cdot \left[ \mathscr {P}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \right] ^{-1}}_{l \times k} \cdot \underbrace{\mathscr {P}^{\mathbf {T}}\cdot \mathbf {f}}_{k \times 1} , \end{aligned}$$
(3.18)
where the first term, of dimension \(l \times k\), represents a constant quantity and is thus computed during the offline phase. Online only k components, corresponding to the k DEIM indices, need to be computed. The tangent is obtained as the derivative of Eq. (3.18),
$$\begin{aligned} \hat{\mathbf {K}}\; = \; \underbrace{\left. \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }\right. ^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \cdot \left[ \mathscr {P}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \right] ^{-1}}_{l \times k} \cdot \underbrace{\mathscr {P}^{\mathbf {T}}\cdot \mathbf {K}\cdot \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) }}_{k \times l}.\nonumber \\ \end{aligned}$$
(3.19)
The part of (3.19) which represents the tangent approximation,
$$\begin{aligned} \tilde{\mathbf {K}} \; = \; \underbrace{\mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \cdot \left[ \mathscr {P}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \right] ^{-1}}_{n \times k} \cdot \underbrace{\mathscr {P}^{\mathbf {T}}\cdot \mathbf {K}}_{k \times n} , \end{aligned}$$
(3.20)
may not be symmetric as pointed out by [5, 34]. Hence, applying a Galerkin projection is not optimal in the sense of Eq. (3.8). The same holds for the Gappy-POD in combination with a Galerkin projection. Consider therefore the following short example with the quantities
$$\begin{aligned} \mathbf {K}= \begin{bmatrix} 1&\quad 0&\quad 0&\quad 0 \\ 0&\quad 2&\quad -1&\quad 0 \\ 0&\quad -1&\quad 2&\quad 0 \\ 0&\quad 0&\quad 0&\quad 1 \end{bmatrix} ,\; \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } = \left[ \begin{array}{lll} 0 &{}\quad 0 &{}\quad \\ -0.7071 &{}\quad 0 \\ 0.7071 &{}\quad 0\\ 0 &{}\quad 1 \end{array}\right] \end{aligned}$$
and the sampling matrix
$$\begin{aligned} \mathscr {P}= \begin{bmatrix} 0&\quad 0&\quad \\ 1&\quad 0 \\ 0&\quad 0\\ 0&\quad 1 \end{bmatrix} . \end{aligned}$$
Using these matrices to evaluate Eq. (3.20) produces
$$\begin{aligned} \tilde{\mathbf {K}} = \begin{bmatrix} 0&\quad 0&\quad 0&\quad 0 \\ 0&\quad 2&\quad -1&\quad 0\\ 0&\quad -2&\quad 1&\quad 0 \\ 0&\quad 0&\quad 0&\quad 1 \end{bmatrix} , \end{aligned}$$
(3.21)
which is not symmetric. This small example shows that it can not be guaranteed that the tangent approximation in Eq. (3.20) preserves symmetry.
Gappy-POD
Contrary to the interpolation in Eq. (3.17) the Gappy-POD [5, 9, 13] uses regression to approximate the nonlinear function. The approximation of the nonlinear term results in
$$\begin{aligned} \mathbf {f}&\approx \; \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \cdot \mathbf {c}\; = \; \underbrace{\mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \cdot \left[ \mathscr {P}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \right] ^{\dagger } }_{n \times k_s} \cdot \underbrace{\mathscr {P}^{\mathbf {T}}\cdot \mathbf {f}}_{k_s \times 1} . \end{aligned}$$
(3.22)
Here, \(k_s\) indicates the number of sampling points with \(k_s \ge k\), i.e. more sampling points than modes (keeping in mind that \(\mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \in \mathbb {R}^{n \times k}\)) and \(\dagger \) denotes the pseudo-inverse. The tangent is computed analogously to Eq. (3.19). Similar to [5, 9], algorithm 2 represents the point selection algorithm used in this work.
Gauss-Newton with approximated tensors (GNAT)
Instead of combining Galerkin projection and Gappy-POD, the GNAT solves the least-square problem in Eq. (3.12) using a Gappy-POD approximation of the nonlinear terms, which reads
$$\begin{aligned} \varDelta \hat{\mathbf {u}}= \text {arg } {\underset{\mathbf {w} \in \mathbb {R}^l}{\text {min}}} \left\| \mathbf {Y}\cdot \mathscr {P}^{\mathbf {T}}\cdot \mathbf {K}\cdot \mathbf {U}^{\text {r}}_{\left( {\tilde{\mathbf {u}}}\right) } \cdot \mathbf {w} + \mathbf {X}\cdot \mathscr {P}^{\mathbf {T}}\cdot \mathbf {f}\right\| _{2}\nonumber \\ \end{aligned}$$
(3.23)
with the matrices
$$\begin{aligned} \mathbf {X}&= {\mathbf {U}^{\text {r}}_{\left( \mathbf {K}\right) }}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \cdot \left[ \mathscr {P}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) } \right] ^{\dagger } \in \mathbb {R}^{k \times k_s} \\ \mathbf {Y}&= \left[ \mathscr {P}^{\mathbf {T}}\cdot \mathbf {U}^{\text {r}}_{\left( \mathbf {K}\right) } \right] ^{\dagger } \in \mathbb {R}^{k \times k_s} , \end{aligned}$$
using \( {\mathbf {U}^{\text {r}}_{\left( \mathbf {K}\right) }}^{\mathbf {T}}\cdot {\mathbf {U}^{\text {r}}_{\left( \mathbf {K}\right) }} = \mathbf {I} \in \mathbb {R}^{k \times k} \), while being independent of the dimension of the FEM model n. Here, the quantity \(\mathbf {U}^{\text {r}}_{\left( \mathbf {K}\right) }\) is introduced to account for the possibility of different snapshot selection strategies for the gappy approximation of the residual and the system tangent as presented in [5, 6]. Within the scope of the present work snapshots of the residual obtained from the Finite Element model (including the iterative states during the Newton-Raphson solution procedure) are used. These serve as the input to build the reduced basis for both the residual and the tangent, i.e. \(\mathbf {U}^{\text {r}}_{\left( \mathbf {K}\right) } = \mathbf {U}^{\text {r}}_{\left( \mathbf {f}\right) }\).