Split-Step Eigenvector-Following Technique for Exploring Enthalpy Landscapes at Absolute Zero

The mapping of enthalpy landscapes is complicated by the coupling of particle position and volume coordinates. To address this issue, we have developed a new split-step eigenvector-following technique for locating minima and transition points in an enthalpy landscape at absolute zero. Each iteration...

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Veröffentlicht in:	The journal of physical chemistry. B 2006-03, Vol.110 (10), p.5005-5011
Hauptverfasser:	Mauro, John C, Loucks, Roger J, Balakrishnan, Jitendra
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Cold Temperature Temperature Thermodynamics
Online-Zugang:	Volltext
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