We use a direct product basis, basis vectors computed by evaluating matrix-vector products, and rank reduction to calculate vibrational energy levels of uracil and naphthalene, with 12 and 18 atoms, respectively. A matrix representing the Hamiltonian in the direct product basis and vectors with as many components as there are direct product basis functions are neither calculated nor stored. We also introduce an improvement of the Hierarchical Intertwined Reduced-Rank Block Power Method (HI-RRBPM), proposed previously in Thomas and Carrington, Jr. [J. Chem. Phys. 146, 204110 (2017)]. It decreases the memory cost of the HI-RRBPM and enables one to compute vibrational spectra of molecules with over a dozen atoms with a typical desktop computer.
Skip Nav Destination
Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene
,
,
,
Article navigation
14 August 2018
Research Article|
August 09 2018
Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene
Available to Purchase
Special Collection:
JCP Editors' Choice 2018
Phillip S. Thomas;
Phillip S. Thomas
a)
1
Chemistry Department, Queen’s University
, Kingston, Ontario K7L 3N6, Canada
Search for other works by this author on:
Tucker Carrington, Jr.
;
Tucker Carrington, Jr.
b)
1
Chemistry Department, Queen’s University
, Kingston, Ontario K7L 3N6, Canada
Search for other works by this author on:
Jay Agarwal;
Jay Agarwal
2
Center for Computational Chemistry, University of Georgia
, Athens, Georgia 30602-0525, USA
Search for other works by this author on:
Henry F. Schaefer, III
Henry F. Schaefer, III
2
Center for Computational Chemistry, University of Georgia
, Athens, Georgia 30602-0525, USA
Search for other works by this author on:
Phillip S. Thomas
1,a)
Tucker Carrington, Jr.
1,b)
Jay Agarwal
2
Henry F. Schaefer, III
2
1
Chemistry Department, Queen’s University
, Kingston, Ontario K7L 3N6, Canada
2
Center for Computational Chemistry, University of Georgia
, Athens, Georgia 30602-0525, USA
a)
E-mail: [email protected]
b)
E-mail: [email protected]. Fax: 613-533-6669.
J. Chem. Phys. 149, 064108 (2018)
Article history
Received:
May 07 2018
Accepted:
June 21 2018
Citation
Phillip S. Thomas, Tucker Carrington, Jay Agarwal, Henry F. Schaefer; Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene. J. Chem. Phys. 14 August 2018; 149 (6): 064108. https://doi.org/10.1063/1.5039147
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Related Content
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
J. Chem. Phys. (May 2017)
Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree
J. Chem. Phys. (June 2023)
Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions
J. Chem. Phys. (July 2015)
Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics
J. Chem. Phys. (June 2019)
Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank
J. Chem. Phys. (December 2021)