Quantum Chemistry and Non‐Equilibrium Thermodynamics: Does Chaos Play a Role in Quantum Chemical Calculations?

J M Andre,M Cl Andre,Joseph G Fripiat,C Lambert

COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B（2008）

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摘要

The theory of solitons in polyacetylene chains is reviewed with the emphasis on the force that drives the phenomenon. Then, the origin of bifurcation schemes in non-equilibrium thermodynamics is summarized. Examples of bifurcations schemes and of chaotic behaviors in quantum chemical calculations are given.

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关键词

nonequilibrium thermodynamics,quantum chemistry,oscillations,numerical simulation,thermodynamics

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