Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Interpolation.

@article{Morrow2019ApproximatingPP,
  title={Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Interpolation.},
  author={Zack Morrow and Changchun Liu and C T Kelley and Elena Jakubikova},
  journal={The journal of physical chemistry. B},
  year={2019}
}
The potential energy surface (PES) describes the energy of a chemical system as a function of its geometry and is a fundamental concept in computational chemistry. A PES provides much useful information about the system, including the structures and energies of various stationary points, such as local minima, maxima, and transition states. Construction of full-dimensional PESs for molecules with more than ten atoms is computationally expensive and often not feasible. Previous work in our group… CONTINUE READING

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