Roadmap to spline-fitting potentials in high dimensions

Santos, José Luis; Patrício, Miguel; Varandas, A. J. C.

doi:10.1007/s10910-013-0173-4

Cited by 17 publications

(12 citation statements)

References 24 publications

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“…So the large number of scanning points that can warrant the quality of the following fitted the PESs. The three-dimensional B-spline method [ 24 , 25 ] is used to get the procedure interpolate surface in the whole scan field.…”

Section: Methodsmentioning

confidence: 99%

The Reaction Mechanism Study for the F3 System

Wang

Gao

et al. 2022

BioMed Research International

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In order to study the F3 system, an accurate global adiabatic potential energy surface is reduced in the present work. The high-level ab initio (MCSCF/MRCI level) methods with big basis set aVQZ are used to calculate 27690 potential energy points in the MOLPRO quantum chemistry package using the Jacobi coordinate. Meanwhile, the B-spline fit method is used to reduce the global potential energy surface in this present work. The shallow well complexes are found in the present work when the angles θ = 30 ° , 60 ° , and 90 ° . Analysing the global potential energy surfaces can get the conclusion that reactants should overcome at least 0.894 eV energy to cross the transition state and reach products. This study will be helpful for the analysis in histopathology and for the study of biological and medical mechanisms.

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Section: Methodsmentioning

confidence: 99%

The Reaction Mechanism Study for the F3 System

Wang

Gao

et al. 2022

BioMed Research International

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“…So the large number of scanning points that can warrant the quality of the following fitted the PESs. The three dimension B-spline method [24,25] is used to get the procedures interpolat e surface in the whole scan field. The three dimensional adiabatic potential energies of the lowest energy state for the F 3 ( 2 A 00 ) system is deduced in the present work, for a more clear understanding of the character of this system, the two dimensional(2D) PES is shown in the following part.…”

Section: Methodsmentioning

confidence: 99%

Three Dimensional Potential Energy Surface For The F3

Cao

et al. 2021

Preprint

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In order to study the F3 system, an accurate global adiabatic potential energy surface is reduced in the present work. The high level ab initio (MCSCF/MRCI level) methods with big basis set aVQZ are used to calculate 27690 potential energy points in MOLPRO quantum chemistry package using Jacobi coordinate. Meanwhile, B-spline fit method is used to reduce the global potential energy surface in this present work. The shallow well complexes are found in the present work when the angles θ = 30°, 60°, and 90°. Analysing the global potential energy surfaces one can get the conclusion that reactants should overcome at least 0.894 eV energy to cross transition state and reach products.

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“…72,73 Some of the earlier efforts in numerical interpolation of ab initio PES points included 1D/ 2D/3D splines. 74 The application of the spline-fitting approach to higher dimensions has been discussed by Patricio et al 75 In principle, if we know the coordinates and the spatial grid in which the time evolution of the wave function is to be carried out, it is a onetime effort to compute the PES on that grid of points in the coordinate space. In practice, however, one has to see which set of coordinates suits the system under investigation the best and alter the sampling of the grid as the work progresses.…”

Section: Theoretical Backgroundmentioning

confidence: 99%