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Perspective: Computing (ro-)Vibrational Spectra of Molecules With More Than Four Atoms
In this perspective, I review methods for computing (ro-)vibrational energy levels and wavefunctions of molecules with more than four atoms. I identify three problems one confronts (1) reducing the size of the basis; (2) ...
An Intertwined Method for Making Low-Rank, Sum-Of-Product Basis Functions that makes it Possible to Compute Vibrational Spectra of Molecules with more than 10 Atoms
We propose a method for solving the vibrational Schrödinger equation with which one can compute spectra for molecules with more than ten atoms. It uses sum-of-product (SOP) basis functions stored in a canonical polyadic ...