Vibrational configuration interaction theory is a common method for calculating vibrational levels and associated IR and Raman spectra of small and medium-sized molecules. When combined with appropriate configuration selection procedures, the method allows the treatment of configuration spaces with up to 1010 configurations. In general, this approach pursues the construction of the eigenstates with significant contributions of physically relevant configurations. The corresponding eigenfunctions are evaluated in the subspace of selected configurations. However, it can easily reach the dimension which is not tractable for conventional eigenvalue solvers. Although Davidson and Lanczos methods are the methods of choice for calculating exterior eigenvalues, they usually fall into stagnation when applied to interior states. The latter are commonly treated by the Jacobi-Davidson method. This approach in conjunction with matrix factorization for solving the correction equation (CE) is prohibitive for larger probl...
%0 Journal Article
%1 ISI:000397929300005
%A Petrenko, Taras
%A Rauhut, Guntram
%D 2017
%J J. Chem. Phys.
%K chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem
%N 12
%P 124101
%R 10.1063/1.4978581
%T A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems
%U http://dx.doi.org/10.1063/1.4978581
%V 146
%X Vibrational configuration interaction theory is a common method for calculating vibrational levels and associated IR and Raman spectra of small and medium-sized molecules. When combined with appropriate configuration selection procedures, the method allows the treatment of configuration spaces with up to 1010 configurations. In general, this approach pursues the construction of the eigenstates with significant contributions of physically relevant configurations. The corresponding eigenfunctions are evaluated in the subspace of selected configurations. However, it can easily reach the dimension which is not tractable for conventional eigenvalue solvers. Although Davidson and Lanczos methods are the methods of choice for calculating exterior eigenvalues, they usually fall into stagnation when applied to interior states. The latter are commonly treated by the Jacobi-Davidson method. This approach in conjunction with matrix factorization for solving the correction equation (CE) is prohibitive for larger probl...
%@ 1241071241
@article{ISI:000397929300005,
abstract = {Vibrational configuration interaction theory is a common method for calculating vibrational levels and associated IR and Raman spectra of small and medium-sized molecules. When combined with appropriate configuration selection procedures, the method allows the treatment of configuration spaces with up to 1010 configurations. In general, this approach pursues the construction of the eigenstates with significant contributions of physically relevant configurations. The corresponding eigenfunctions are evaluated in the subspace of selected configurations. However, it can easily reach the dimension which is not tractable for conventional eigenvalue solvers. Although Davidson and Lanczos methods are the methods of choice for calculating exterior eigenvalues, they usually fall into stagnation when applied to interior states. The latter are commonly treated by the Jacobi-Davidson method. This approach in conjunction with matrix factorization for solving the correction equation (CE) is prohibitive for larger probl...},
added-at = {2019-02-15T17:47:57.000+0100},
author = {Petrenko, Taras and Rauhut, Guntram},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/22834892334c45f50b46e13993dc575f5/theochem},
doi = {10.1063/1.4978581},
interhash = {bb7f86e68d63bb2dbb574a1fdb19c502},
intrahash = {2834892334c45f50b46e13993dc575f5},
isbn = {1241071241},
issn = {0021-9606},
journal = {J. Chem. Phys.},
keywords = {chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem},
number = 12,
pages = 124101,
timestamp = {2019-02-15T16:47:57.000+0100},
title = {{A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems}},
url = {http://dx.doi.org/10.1063/1.4978581},
volume = 146,
year = 2017
}
