#### Filter Results:

- Full text PDF available (6)

#### Publication Year

1971

2017

- This year (5)
- Last 5 years (36)
- Last 10 years (54)

#### Publication Type

#### Co-author

#### Journals and Conferences

#### Key Phrases

Learn More

- T R Carrington
- Proceedings of the Royal Society of London…
- 1971

- Tapta Kanchan Roy, Tucker Carrington, R Benny Gerber
- The journal of physical chemistry. A
- 2014

Anharmonic vibrational spectroscopy calculations using MP2 and B3LYP computed potential surfaces are carried out for a series of molecules, and frequencies and intensities are compared with those from experiment. The vibrational self-consistent field with second-order perturbation correction (VSCF-PT2) is used in computing the spectra. The test calculations… (More)

- Gustavo Avila, Tucker Carrington
- The Journal of chemical physics
- 2011

In this paper we propose and test a method for computing numerically exact vibrational energy levels of a molecule with six atoms. We use a pruned product basis, a non-product quadrature, the Lanczos algorithm, and the exact normal-coordinate kinetic energy operator (KEO) with the π(t)μπ term. The Lanczos algorithm is applied to a Hamiltonian with a KEO for… (More)

- Sergei Manzhos, Tucker Carrington
- The Journal of chemical physics
- 2006

We combine the high dimensional model representation (HDMR) idea of Rabitz and co-workers [J. Phys. Chem. 110, 2474 (2006)] with neural network (NN) fits to obtain an effective means of building multidimensional potentials. We verify that it is possible to determine an accurate many-dimensional potential by doing low dimensional fits. The final potential is… (More)

- Sergei Manzhos, Xiaogang Wang, Richard Dawes, Tucker Carrington
- The journal of physical chemistry. A
- 2006

It is shown that neural networks (NNs) are efficient and effective tools for fitting potential energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH and H2CO, we develop a nested neural network technique in which we first fit an approximate NN potential and then use another NN to fit the difference of the true potential… (More)

- Sergei Manzhos, Tucker Carrington
- The Journal of chemical physics
- 2008

We demonstrate that it is possible to obtain good potentials using high-dimensional model representations (HDMRs) fitted with neural networks (NNs) from data in 12 dimensions and 15 dimensions. The HDMR represents the potential as a sum of lower-dimensional functions and our NN-based approach makes it possible to obtain all of these functions from one set… (More)

- Gustavo Avila, Tucker Carrington
- The Journal of chemical physics
- 2011

In this paper we propose a new quadrature scheme for computing vibrational spectra and apply it, using a Lanczos algorithm, to CH(3)CN. All 12 coordinates are treated explicitly. We need only 157'419'523 quadrature points. It would not be possible to use a product Gauss grid because 33 853 318 889 472 product Gauss points would be required. The nonproduct… (More)

- Sergei Manzhos, Tucker Carrington
- The Journal of chemical physics
- 2006

By using exponential activation functions with a neural network (NN) method we show that it is possible to fit potentials to a sum-of-products form. The sum-of-products form is desirable because it reduces the cost of doing the quadratures required for quantum dynamics calculations. It also greatly facilitates the use of the multiconfiguration time… (More)

- Xiao-Gang Wang, Tucker Carrington
- Computer Physics Communications
- 2010

- Xiao-Gang Wang, Tucker Carrington
- The Journal of chemical physics
- 2008

In this paper we test a nondirect product discrete variable representation (DVR) method for solving the bend vibration problem and compare it with well-established direct product DVR and finite basis representation approaches.