A Centroid Molecular Dynamics Approach for Nonadiabatic Dynamical Processes in Condensed Phases:  the Spin-Boson Case†

2002 ◽  
Vol 106 (33) ◽  
pp. 8449-8455 ◽  
Author(s):  
Jie-Lou Liao ◽  
Gregory A. Voth
Keyword(s):  
Molecular Dynamics ◽  
Condensed Phases ◽  
Dynamical Processes ◽  
Boson Case

Glycerol condensed phases Part I. A molecular dynamics study

1999 ◽  
Vol 1 (5) ◽  
pp. 871-877 ◽  
Author(s):  
Riccardo Chelli ◽  
Piero Procacci ◽  
Gianni Cardini ◽  
Raffaele G. Della Valle ◽  
Salvatore Califano
Keyword(s):  
Molecular Dynamics ◽  
Condensed Phases

Molecular dynamics studies of the condensed phases of n-butane and their transitions

1987 ◽  
Vol 61 (3) ◽  
pp. 693-709 ◽  
Author(s):  
Keith Refson ◽  
G. Stuart Pawley
Keyword(s):  
Molecular Dynamics ◽  
Condensed Phases

scholarly journals Molecular Dynamics by Light Scattering in the Condensed Phases of Ar, Kr, and Xe

1973 ◽  
Vol 30 (17) ◽  
pp. 814-814
Author(s):  
P. A. Fleury ◽  
J. M. Worlock ◽  
H. L. Carter
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Condensed Phases

Molecular dynamics studies of the condensed phases of n-butane and their transitions

1987 ◽  
Vol 61 (3) ◽  
pp. 669-692 ◽  
Author(s):  
Keith Refson ◽  
G. Stuart Pawley
Keyword(s):  
Molecular Dynamics ◽  
Condensed Phases

Glycerol condensed phases Part II.A molecular dynamics study of the conformational structure and hydrogen bonding

1999 ◽  
Vol 1 (5) ◽  
pp. 879-885 ◽  
Author(s):  
Riccardo Chelli ◽  
Piero Procacci ◽  
Gianni Cardini ◽  
Salvatore Califano
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Condensed Phases ◽  
Conformational Structure

FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS

2002 ◽  
Vol 01 (02) ◽  
pp. 319-349 ◽  
Author(s):  
NIKOS L. DOLTSINIS ◽  
DOMINIK MARX
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
First Principles ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Condensed Phases ◽  
Nonadiabatic Dynamics ◽  
Large Molecules ◽  
Nonadiabatic Transitions ◽  
Molecular Dynamics Methods

Extensions of traditional molecular dynamics to excited electronic states and non-Born–Oppenheimer dynamics are reviewed focusing on applicability to chemical reactions of large molecules, possibly in condensed phases. The latter imposes restrictions on both the level of accuracy of the underlying electronic structure theory and the treatment of nonadiabaticity. This review, therefore, exclusively deals with ab initio "on the fly" molecular dynamics methods. For the same reason, mainly mixed quantum-classical approaches to nonadiabatic dynamics are considered.

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