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

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.

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.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

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