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

DOI10.1016/j.cpc.2010.01.009zbMath1205.82012MaRDI QIDQ615175

Camelia Muñoz-Caro, Alfonso Niño, María Eugenia Castro

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 annealing; G matrix; rotation-vibration coupling; rovibrational Hamiltonian

Mathematics Subject Classification ID

65K05: Numerical mathematical programming methods

90C30: Nonlinear programming

90C59: Approximation methods and heuristics in mathematical programming

81V35: Nuclear physics

81-04: Software, source code, etc. for problems pertaining to quantum theory

82-04: Software, source code, etc. for problems pertaining to statistical mechanics

Related Items

Heuristic computation of the rovibrational \(\mathbf {G}\) matrix in optimized molecule-fixed axes. \texttt{Gmat 2.1}

Uses Software

• GAUSSIAN

Cites Work

• Optimization by Simulated Annealing
• Gmat. A software tool for the computation of the rovibrational \(G\) matrix
• Note on an Approximation Treatment for Many-Electron Systems
• Facts, Conjectures, and Improvements for Simulated Annealing
• Metaheuristics for Hard Optimization
• Equation of State Calculations by Fast Computing Machines
• The Vibration-Rotation Energy Levels of Polyatomic Molecules I. Mathematical Theory of Semirigid Asymmetrical Top Molecules
• On the transition of a sphere from the superconducting to the normal state
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