Molecular potential energy surfaces by interpolation: strategies for faster convergence.

نویسندگان

Gloria E Moyano

Michael A Collins

چکیده

A method for interpolating molecular potential energy surfaces introduced [Ischtwan and Collins, J. Chem. Phys. 100, 8080 (1994)] and developed as an iterative scheme has been improved by different criteria for the selection of the data points. Refinements in the selection procedure are based on the variance of the interpolation and the direct exploration of the interpolation error, and produce more accurate surfaces than the previously established scheme for the same number of data points.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity.

A new formulation of modified Shepard interpolation of potential energy surface data for gas-surface reactions has been developed. The approach has been formulated for monoatomic or polyatomic adsorbates interacting with crystalline solid surfaces of any plane group symmetry. The interpolation obeys the two dimensional translational periodicity and plane group symmetry of the solid surface by c...

متن کامل

Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces.

A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has previously been presented. Here it is shown that this approach provides a feasible, systematic method for constructing a global molecular potential energy surface (PES) for reactions of a moderate-sized molecule from the corresponding surfaces for small molecular fragm...

متن کامل

Molecular potential-energy surfaces by interpolation : Further reÐnements

We present some reÐnements of a recently developed scheme for interpolating and iteratively improving molecular potentialenergy surfaces (PES). By comparison with an analytic surface for the reaction, we show that an accurate OH ] 2 H2O] H and smooth PES may be constructed using of the order of 100È200 calculations of the energy, energy gradient and second derivatives. The reÐnements rely, in p...

متن کامل

Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks

The determination of dissociative adsorption probabilities based on first-principles total-energy calculations requires a numerically efficient and accurate interpolation scheme in order to be able to run a sufficient number of trajectories. Here we present a neural network scheme for the construction of a continuous potential energy surface (PES). We illustrate the accuracy and efficiency of o...

متن کامل