Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping

2011 ◽  
Vol 134 (2) ◽  
pp. 024102 ◽  
Author(s):  
Sean A. Fischer ◽  
Bradley F. Habenicht ◽  
Angeline B. Madrid ◽  
Walter R. Duncan ◽  
Oleg V. Prezhdo
Keyword(s):  
Time Dependent ◽  
Nuclear Dynamics ◽  
Surface Hopping

Introduction

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Schrödinger Equation ◽  
Schrodinger Equation ◽  
Degrees Of Freedom ◽  
State Level ◽  
Boltzmann Distribution ◽  
Theoretical Description ◽  
Time Dependent ◽  
Nuclear Dynamics ◽  
Molecular Reaction ◽  
Oppenheimer Approximation

This introductory chapter considers first the relation between molecular reaction dynamics and the major branches of physical chemistry. The concept of elementary chemical reactions at the quantized state-to-state level is discussed. The theoretical description of these reactions based on the time-dependent Schrödinger equation and the Born–Oppenheimer approximation is introduced and the resulting time-dependent Schrödinger equation describing the nuclear dynamics is discussed. The chapter concludes with a brief discussion of matter at thermal equilibrium, focusing at the Boltzmann distribution. Thus, the Boltzmann distribution for vibrational, rotational, and translational degrees of freedom is discussed and illustrated.

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

2008 ◽  
Vol 129 (12) ◽  
pp. 124108 ◽  
Author(s):  
Enrico Tapavicza ◽  
Ivano Tavernelli ◽  
Ursula Rothlisberger ◽  
Claudia Filippi ◽  
Mark E. Casida
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Classical Trajectory ◽  
Time Dependent ◽  
Functional Theory ◽  
Surface Hopping ◽  
Dependent Density

Nuclear dynamics of decaying states: A time‐dependent formulation

1993 ◽  
Vol 98 (12) ◽  
pp. 9691-9706 ◽  
Author(s):  
L. S. Cederbaum ◽  
F. Tarantelli
Keyword(s):  
Time Dependent ◽  
Nuclear Dynamics ◽  
Decaying States
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