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- 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)

- 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
- 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.

- Richard Dawes, Tucker Carrington
- The Journal of chemical physics
- 2004

Direct product basis functions are frequently used in quantum dynamics calculations, but they are poor in the sense that many such functions are required to converge a spectrum, compute a rate constant, etc. Much better, contracted, basis functions, that account for coupling between coordinates, can be obtained by diagonalizing reduced dimension… (More)

- Matthew Chan, Tucker Carrington, Sergei Manzhos
- Physical chemistry chemical physics : PCCP
- 2013

We compute frequencies of vibrations of the carboxyl group in acetic acid adsorbed on the anatase (101) surface of TiO2 in two monodentate and the bidentate bridging configurations relevant for the adsorption of dyes on TiO2 in dye-sensitized solar cells (DSSCs). The ability to assign these vibrations and determine the adsorption configurations is critical… (More)

- 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 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)

- Xiao-Gang Wang, Tucker Carrington
- The Journal of chemical physics
- 2009

Established multidimensional discrete variable representations (DVRs) are derived from a direct product basis. They are commonly used to compute vibrational spectra and have also been employed to determine rovibrational spectra of triatomic molecules. We show that for J>0 calculations the DVR is also advantageous for molecules with more than three atoms. We… (More)