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Towards a full trajectory-based formulation of molecular dynamics

AutorAlbareda, Guillermo; Appel, H.; Franco, Ignacio; Rubio, Angel
Fecha de publicación2012
CitaciónCECAM Workshop (2012)
ResumenIh this work we want to provide an answer to the question if a fuii quantum trajectory-based description of both fermions and bosons fn molecular systems can be achieved, and more importantly, if such a formulation would have any advantage with respect to other well established techniques. Our starting point is the so called conditional wave function, whose definition allows for a rigorous splitting of the many-body Schrödinger equation into a set of coupled single-particlde conditional equations. Inspired by previous results in the field of mesosocopic electron transport, we extend the conditimal wavefunction concept into scenarios both bosonic and fermionic degrees of freedom are present.
DescripciónTrabajo presentado al CECAM Workshop on "Vibrational coupling: most important, often ignored, and a challenge for ab-initio theory" celebrado en Zurich (Suiza) del 6 al 9 de Noviembre de 2012.
Versión del editorhttp://www.cecam.org/workshop-3-787.html?poster_id=9638
URIhttp://hdl.handle.net/10261/103564
Aparece en las colecciones: (CFM) Comunicaciones congresos
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