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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 polyatomic molecule with more than about 5 atoms. One way to deal with this pro
Externí odkaz:
http://arxiv.org/abs/2110.07970
Publikováno v:
In Artificial Intelligence Chemistry December 2023 1(2)
Autor:
Wang, Xiao-Gang, Carrington, Tucker
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 spin-spin term and of the potential were obtained by expanding the po
Externí odkaz:
http://arxiv.org/abs/1905.09036
Publikováno v:
In Journal of Molecular Spectroscopy March 2023 393
Publikováno v:
In Journal of Molecular Spectroscopy February 2022 384
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 generated using an iterative eigensolver. Using a SOP tensor format doe
Externí odkaz:
http://arxiv.org/abs/1610.03386
Autor:
Carrington, Tucker, Jr.
Publikováno v:
In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 5 March 2021 248
Autor:
Wang, Xiao-Gang, Carrington, Tucker
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 6/7/2024, Vol. 26 Issue 21, p15181-15191, 11p
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Autor:
Leclerc, Arnaud, Carrington, Tucker
Publikováno v:
The Journal of Chemical Physics 140, 174111 (2014)
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 require storing vectors with as many components as there are product b
Externí odkaz:
http://arxiv.org/abs/1405.2682