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Thesis

Ring polymer molecular dynamics

Abstract:

This thesis presents the ring polymer molecular dynamics (RPMD) approximation to the Kubo-transformed time correlation function and shows how it may be used as the basis of an approximate quantum-mechanical method for determining the dynamical properties of condensed-phase molecular systems.

The performance of the RPMD method is initially investigated by calculating the position (qˆ), and position-cubed (qˆ3), autocorrelation functions of a s...

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Institution:
University of Oxford
Department:
Mathematical and Physical Sciences Division

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Role:
Supervisor
Publication date:
2006
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford
Barcode:
603849520
URN:
uuid:f3c37800-6fc7-4d8b-b135-94d94a7cf4e1
Local pid:
td:603849520
Language:
English
Subjects:

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