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Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Γ point

✍ Scribed by Mauro Prencipe; Yves Noel; Bartolomeo Civalleri; Carla Roetti; Roberto Dovesi


Publisher
Springer-Verlag
Year
2006
Tongue
English
Weight
321 KB
Volume
33
Category
Article
ISSN
0342-1791

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✍ C.G. Joslin; C.G. Gray; J.D. Poll 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 848 KB

The propagator K(x, x'; t~)= (x Iexp( -iHt~/ h) I x') is widely used in quantum statistical mechanics for the calculation of both equilibrium and non-equilibrium properties. In non-equilibrium applications the propagator is required at a complex time t,= ti/3h; cancellation effects make the computa