Numerical aspect of large-scale electronic state calculation for flexible device material
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Abstract: Numerical aspects of large-scale electronic state calculation are explored on flexible organic device materials. Physical theory, numerical method and real application studies are discussed in the context of application-algorithm-architecture co-design. An application study was carried out for disordered organic thin film. Participation ratio, a measure for the spatial extension of electronic wavefunction is focused on, since it is crucial for device property. A data scientific research is reported for a classification problem of disordered organic polymers, in which participation ratio is used as descriptor. These application studies indicate the potential need of purpose-specific solvers for internal eigenpairs.
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Cited in
(8)- Verified eigenvalue and eigenvector computations using complex moments and the Rayleigh-Ritz procedure for generalized Hermitian eigenvalue problems
- A parallel algorithm for computing partial spectral factorizations of matrix pencils via Chebyshev approximation
- A domain decomposition Rayleigh-Ritz algorithm for symmetric generalized eigenvalue problems
- An a posteriori verification method for generalized real-symmetric eigenvalue problems in large-scale electronic state calculations
- Performance prediction of massively parallel computation by Bayesian inference
- Complex moment-based eigensolver coupled with two Krylov subspaces
- Meso-scale fusion: A method for molecular electronic state calculation in inhomogeneous materials
- Verified partial eigenvalue computations using contour integrals for Hermitian generalized eigenproblems
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