Incorporating spin–orbit effects into surface hopping dynamics using the diagonal representation: a linear-response time-dependent density functional theory implementation with applications to 2-thiouracil

2018 ◽  
Vol 20 (22) ◽  
pp. 15445-15454 ◽  
Author(s):  
Jun-Xin Duan ◽  
Yun Zhou ◽  
Zhi-Zhong Xie ◽  
Tao-Lei Sun ◽  
Jun Cao
Keyword(s):  
Density Functional Theory ◽  
Linear Response ◽  
Density Functional ◽  
Wave Functions ◽  
Time Dependent ◽  
Spin Orbit ◽  
Functional Theory ◽  
Surface Hopping ◽  
Diagonal Representation ◽  
Dependent Density

Evaluation of SOC values employs Casida's wave functions and the Breit–Pauli spin–orbit Hamiltonian with effective charge approximation.

scholarly journals Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 26852-26864 ◽  
Author(s):  
Zheng Pei ◽  
Junjie Yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Tddft Calculations ◽  
Density Analysis ◽  
Dependent Density

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.

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
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