84 citations · 160 across the 10 of their papers we have counts for
4 papers · 1 filter
Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank
Sangeeth Das Kallullathil, Tucker Carrington
Present day computers do not have enough memory to store the high-dimensional tensors required when using a direct product basis to compute vibrational energy levels of a polyatomi…
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…
Using rectangular collocation with finite difference derivatives to solve electronic Schrodinger equation
Sergei Manzhos, Tucker Carrington
We show that a rectangular collocation method, equivalent to evaluating all matrix elements with a quadrature-like scheme and using more points than basis functions, is an effectiv…
Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices
Arnaud Leclerc, Tucker Carrington
We propose an iterative method for computing vibrational spectra that significantly reduces the memory cost of calculations. It uses a direct product primitive basis, but does not…