4 papers
Efficiently transforming from values of a function on a sparse grid to basis coefficients
Robert Wodraszka, Tucker Carrington
In many contexts it is necessary to determine coefficients of a basis expansion of a function from values of the function at points on a sparse…
Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH()-He, O()-Ar and O()-He
Xiao-Gang Wang, Tucker Carrington
We introduce a new method for computing spectra of molecules for which a spin-spin term in the Hamiltonian has an important effect. In previous calculations, matrix elements of the…
Machine learning optimization of the collocation point set for solving the Kohn-Sham equation
Jonas Ku, Aditya Kamath, Tucker Carrington +1
The rectangular collocation approach makes it possible to solve the Schrödinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have…
Infrared spectrum and intermolecular potential energy surface of the CO-O2 dimer
A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi +3
Only a few weakly-bound complexes containing the O2 molecule have been characterized by high resolution spectroscopy, no doubt due to the complications added by the oxygen molecule…