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

DOI10.1016/J.CPC.2010.01.009zbMATH Open1205.82012OpenAlexW1965624167MaRDI QIDQ615175FDOQ615175

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

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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)

Cites Work

• Gmat. A software tool for the computation of the rovibrational \(G\) matrix
• Optimization by simulated annealing
• Introduction to algorithms
• Title not available (Why is that?)
• Equation of State Calculations by Fast Computing Machines
• Numerical recipes. The art of scientific computing.
• Title not available (Why is that?)
• Facts, Conjectures, and Improvements for Simulated Annealing
• Metaheuristics for Hard Optimization
• Note on an Approximation Treatment for Many-Electron Systems
• On the transition of a sphere from the superconducting to the normal state
• 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}
• Title not available (Why is that?)

Uses Software

• GAUSSIAN

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