Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory

2005 ◽  
Vol 123 (11) ◽  
pp. 114103 ◽  
Author(s):  
Mykhaylo Krykunov ◽  
Jochen Autschbach
Keyword(s):  
Magnetic Field ◽  
Density Functional Theory ◽  
Density Functional ◽  
Optical Rotation ◽  
Basis Functions ◽  
Time Dependent ◽  
Functional Theory ◽  
Field Dependent ◽  
Time Periodic ◽  
Dependent Density

scholarly journals Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

2019 ◽  
Vol 21 (35) ◽  
pp. 18999-19010 ◽  
Author(s):  
Shane M. Parker ◽  
Saswata Roy ◽  
Filipp Furche
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Functions ◽  
Time Dependent ◽  
Functional Theory ◽  
Surface Hopping ◽  
First Order ◽  
Dependent Density

We report an efficient analytical implementation of first-order nonadiabatic derivative couplings between arbitrary Born–Oppenheimer states in the hybrid time-dependent density functional theory (TDDFT) framework using atom-centered basis functions.

scholarly journals Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions

2020 ◽  
Vol 16 (9) ◽  
pp. 5695-5711
Author(s):  
Matteo De Santis ◽  
Leonardo Belpassi ◽  
Christoph R. Jacob ◽  
André Severo Pereira Gomes ◽  
Francesco Tarantelli ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Environmental Effects ◽  
Density Functional ◽  
Basis Functions ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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