A general code for fitting global potential energy surfaces via CHIPR method: direct-fit diatomic and tetratomic molecules

DOI10.1016/J.CPC.2020.107556MaRDI QIDQ6041003zbMATH OpenOpenAlexFDO

Authors C. M. R. Rocha, A. J. C. Varandas

Publication date 25 May 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2020.107556

zbMATH Keywords

potential energy surfacesglobal potential functions

Mathematics Subject Classification ID

Permutations, words, matrices (05A05) Potentials and capacities, extremal length and related notions in higher dimensions (31B15) Applications of Lie groups to the sciences; explicit representations (22E70) Molecular physics (81V55) Special surfaces (14J25)

Recommendations

• Global fit of ab initio potential energy surfaces. II. 1: Tetraatomic systems \(ABCD\)
• Deep Potential: A General Representation of a Many-Body Potential Energy Surface
• Global fit of ab initio potential energy surfaces. II.2: Tetratomic systems \(A_2B_2\) and \(ABC_2\)
• Global fit of ab initio potential energy surfaces. I: Triatomic systems
• POTLIB 2001: A potential energy surface library for chemical systems

Cites work

• scientific article; zbMATH DE number 1601795 (Why is no real title available?)
• scientific article; zbMATH DE number 3005301 (Why is no real title available?)
• scientific article; zbMATH DE number 3005302 (Why is no real title available?)
• A general code for fitting global potential energy surfaces via CHIPR method: triatomic molecules
• Construction of potential curves for diatomic molecular states by the IPA method
• Global fit of ab initio potential energy surfaces. I: Triatomic systems
• Global fit of ab initio potential energy surfaces. II. 1: Tetraatomic systems \(ABCD\)
• Global fit of ab initio potential energy surfaces. II.2: Tetratomic systems \(A_2B_2\) and \(ABC_2\)
• Minimizing multimodal functions of continuous variables with the “simulated annealing” algorithm—Corrigenda for this article is available here
• The calculation of potential-energy curves from band-spectroscopic data

Cited in

(9)

• Global fit of ab initio potential energy surfaces. II. 1: Tetraatomic systems \(ABCD\)
• Symmetry-adapted polynomial basis for global potential energy surfaces-applications to \(XY_{4}\) molecules
• Global fit of ab initio potential energy surfaces. II.2: Tetratomic systems \(A_2B_2\) and \(ABC_2\)
• Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies
• A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a \(^3 \Sigma\) state and a closed-shell molecule
• POTLIB 2001: A potential energy surface library for chemical systems
• Global fit of ab initio potential energy surfaces. I: Triatomic systems
• M-CHIPR: a Mathematica program for constructing multi-state coupled adiabatic potential energy functions in triatomic molecule using many body partitioning approach
• An application of the dynamical Lie algebraic method to potential energy surface of the stable linear asymmetric tetratomic molecules

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