A metaheuristic approach to the optimal definition of molecule-fixed axes in rovibrational Hamiltonians

DOI10.1016/J.CPC.2010.01.009MaRDI QIDQ615175zbMATH OpenOpenAlexFDO

Authors María Eugenia Castro, Alfonso Niño, Camelia Muñoz-Caro

Publication date 5 January 2011

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

Full work available at URL https://doi.org/10.1016/j.cpc.2010.01.009

zbMATH Keywords

simulated annealingG matrixrotation-vibration couplingrovibrational Hamiltonian

Mathematics Subject Classification ID

Numerical mathematical programming methods (65K05) Approximation methods and heuristics in mathematical programming (90C59) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Nonlinear programming (90C30) Nuclear physics (81V35) Software, source code, etc. for problems pertaining to quantum theory (81-04)

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Cites work

• scientific article; zbMATH DE number 3773010 (Why is no real title available?)
• scientific article; zbMATH DE number 1243473 (Why is no real title available?)
• Equation of state calculations by fast computing machines
• Facts, Conjectures, and Improvements for Simulated Annealing
• Gmat. A software tool for the computation of the rovibrational \(G\) matrix
• Introduction to algorithms
• Metaheuristics for Hard Optimization
• Note on an Approximation Treatment for Many-Electron Systems
• Numerical recipes. The art of scientific computing.
• On the transition of a sphere from the superconducting to the normal state
• Optimization by simulated annealing
• The Vibration-Rotation Energy Levels of Polyatomic Molecules I. Mathematical Theory of Semirigid Asymmetrical Top Molecules

Cited in

(2)

• Heuristic computation of the rovibrational \(\mathbf {G}\) matrix in optimized molecule-fixed axes. \texttt{Gmat 2.1}
• scientific article; zbMATH DE number 1728465 (Why is no real title available?)

Describes a project that uses

Uses Software

• GAUSSIAN

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