A block Chebyshev-Davidson method for linear response eigenvalue problems

2016 ◽  
Vol 42 (5) ◽  
pp. 1103-1128 ◽  
Author(s):  
Zhongming Teng ◽  
Yunkai Zhou ◽  
Ren-Cang Li
Keyword(s):  
Linear Response ◽  
Eigenvalue Problems ◽  
Davidson Method

A Filtered-Davidson Method for Large Symmetric Eigenvalue Problems

2017 ◽  
Vol 7 (1) ◽  
pp. 21-37 ◽  
Author(s):  
Cun-Qiang Miao
Keyword(s):  
Convergence Rate ◽  
Chebyshev Polynomials ◽  
Numerical Experiments ◽  
Eigenvalue Problems ◽  
Cubic Convergence ◽  
Davidson Method ◽  
Filtering Technique ◽  
Matrix Vector ◽  
Three Term Recurrence Relation ◽  
Symmetric Eigenvalue Problems

AbstractFor symmetric eigenvalue problems, we constructed a three-term recurrence polynomial filter by means of Chebyshev polynomials. The new filtering technique does not need to solve linear systems and only needs matrix-vector products. It is a memory conserving filtering technique for its three-term recurrence relation. As an application, we use this filtering strategy to the Davidson method and propose the filtered-Davidson method. Through choosing suitable shifts, this method can gain cubic convergence rate locally. Theory and numerical experiments show the efficiency of the new filtering technique.

scholarly journals Trace minimization method via penalty for linear response eigenvalue problems

2021 ◽  
Vol 0 (0) ◽  
pp. 0
Author(s):  
Yadan Chen ◽  
Yuan Shen ◽  
Shanshan Liu
Keyword(s):  
Eigenvalue Problem ◽  
Linear Response ◽  
Large Scale ◽  
Eigenvalue Problems ◽  
Minimum Principle ◽  
Gradient Descent Method ◽  
Step Size ◽  
Minimization Method ◽  
Energy Excitation ◽  
Orthogonality Constraint

<p style='text-indent:20px;'>In various applications, such as the computation of energy excitation states of electrons and molecules, and the analysis of interstellar clouds, the linear response eigenvalue problem, which is a special type of the Hamiltonian eigenvalue problem, is frequently encountered. However, traditional eigensolvers may not be applicable to this problem owing to its inherently large scale. In fact, we are usually more interested in computing some of the smallest positive eigenvalues. To this end, a trace minimum principle optimization model with orthogonality constraint has been proposed. On this basis, we propose an unconstrained surrogate model called trace minimization via penalty, and we establish its equivalence with the original constrained model, provided that the penalty parameter is larger than a certain threshold. By avoiding the orthogonality constraint, we can use a gradient-type method to solve this model. Specifically, we use the gradient descent method with Barzilai–Borwein step size. Moreover, we develop a restarting strategy for the proposed algorithm whereby higher accuracy and faster convergence can be achieved. This is verified by preliminary experimental results.</p>

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