84 citations · 160 across the 10 of their papers we have counts for
10 papers
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…
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…
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…
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…
The He2 - OCS complex: comparison between theory and experiment
J. Norooz Oliaee, N. Moazzen-Ahmadi, A. R. W. McKellar +2
OCS is an ideal probe for quantum solvation effects in cold helium clusters. He2-OCS is the "second step" in going from a single OCS molecule to a large doped superfluid helium clu…
Comparison of different eigensolvers for calculating vibrational spectra using low-rank, sum-of-product basis functions
Arnaud Leclerc, Phillip S. Thomas, Tucker Carrington
Vibrational spectra and wavefunctions of polyatomic molecules can be calculated at low memory cost using low-rank sum-of-product (SOP) decompositions to represent basis functions g…
Using symmetry-adapted optimized sum-of-products basis functions to calculate vibrational spectra
Arnaud Leclerc, Tucker Carrington
Vibrational spectra can be computed without storing full-dimensional vectors by using low-rank sum-of-products (SOP) basis functions. We introduce symmetry constraints in the SOP b…
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…