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The QR algorithm is the method of choice for computing all eigenvalues of a dense nonsymmetric matrix A. After an initial reduction to Hessenberg form, a QR iteration can be viewed as chasing a small bulge from the top left to the bottom right corner along ...
In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theor ...
We consider the approximate computation of spectral projectors for symmetric banded matrices. While this problem has received considerable attention, especially in the context of linear scaling electronic structure methods, the presence of small relative s ...
Any symmetric matrix can be reduced to antitriangular form in finitely many steps by orthogonal similarity transformations. This form reveals the inertia of the matrix and has found applications in, e.g., model predictive control and constraint preconditio ...
We consider the approximate computation of spectral projectors for symmetric banded matrices. While this problem has received considerable attention, especially in the context of linear scaling electronic structure methods, the presence of small relative s ...
Multivariate curve resolution via alternating least squares (ALS) is used to resolve the concentration profiles C and the pure component spectra E of S species from the multivariate absorbance data A, assuming the bilinear model ...
Perturbations to an ecosystem's steady state can trigger transient responses of great ecological relevance. Asymptotic stability determines whether a generic perturbation will fade out in the long run, but falls short of characterizing the dynamics imme ...
The computation of the matrix exponential is a ubiquitous operation in numerical mathematics, and for a general, unstructured n×n matrix it can be computed in O(n3) operations. An interesting problem arises if the input matrix is a Toeplitz matrix, for exa ...
Charge transport in AgI subject to an external magnetic field is studied via computer simulations. We demonstrate that a recently developed algorithm can effectively complement problematic experiments to detect the ionic Hall effect, and identify previousl ...
We build upon recent advances in graph signal processing to propose a faster spectral clustering algorithm. Indeed, classical spectral clustering is based on the computation of the first k eigenvectors of the similarity matrix' Laplacian, whose computati ...