A preconditioner for Krylov subspace method using a sparse direct solver in biochemistry applications
نویسندگان
چکیده
We consider solution of sparse linear systems that arise from generalized eigenvalue problems for molecular orbital calculation of the biochemistry application [2]. This application predicts the reaction and properties of proteins in water molecules through the orbital of molecules indicated by the status of electron distribution. The prediction of the electron distribution requires to obtain a large portion of the eigenpairs in the following generalized eigenvalue problems:
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