Vibrational eigenstates of four-atom molecules: A parallel strategy employing the implicitly restarted Lanczos method (Q1299580)

The authors present an approach for determining the vibrational eigenstates of four-atom molecules. The primary representation of the (six-dimensional) eigenstates involves a finite basis or quantum number representation, whereas Hamiltonian matrix-vector products are evaluated with the aide of certain grid or discrete variable representations. A distributed-memory parallel implementation of the implicitly restarted Lanczos method allows large symmetric eigenvalue problems -- on the order of \(N=2\times 10^6\) -- to be tackled. The algorithm is applied to calculate accurately the lowest fifty vibrational states of the HOCO molecule, with zero total angular momentum and even parity.