Flexible DMRG-based framework for anharmonic vibrational calculations
We present a novel formulation of the vibrational density matrix renormalization group
(vDMRG) algorithm tailored to strongly anharmonic molecules described by general, high …
(vDMRG) algorithm tailored to strongly anharmonic molecules described by general, high …
A New A Priori Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation
Hamiltonian matrices typically contain many elements that are negligibly small compared to
the diagonal elements, even with methods to prune the underlying basis. Because for …
the diagonal elements, even with methods to prune the underlying basis. Because for …