scholarly journals All-electron density functional theory and time-dependent density functional theory with high-order finite elements

2009 ◽  
Vol 131 (5) ◽  
pp. 054103 ◽  
Author(s):  
Lauri Lehtovaara ◽  
Ville Havu ◽  
Martti Puska
Keyword(s):  
Density Functional Theory ◽  
Finite Elements ◽  
Electron Density ◽  
Density Functional ◽  
High Order ◽  
Time Dependent ◽  
Functional Theory ◽  
Electron Density Functional Theory ◽  
Dependent Density

Electric Field-Induced High Order Nonlinearity in Plasmonic Nanoparticles Retrieved with Time-Dependent Density Functional Theory

ACS Photonics ◽  
2017 ◽  
Vol 4 (3) ◽  
pp. 613-620 ◽  
Author(s):  
Garikoitz Aguirregabiria ◽  
Dana Codruta Marinica ◽  
Ruben Esteban ◽  
Andrey K. Kazansky ◽  
Javier Aizpurua ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
High Order ◽  
Time Dependent ◽  
Plasmonic Nanoparticles ◽  
Functional Theory ◽  
High Order Nonlinearity ◽  
Dependent Density

scholarly journals Study of high-order harmonic generation in xenon based on time-dependent density-functional theory

2021 ◽  
Author(s):  
Aleksandr Romanov ◽  
Alexander Andreevich Silaev ◽  
Tatiana Sergeyevna Sarantseva ◽  
Mikhail Vladimirovich Frolov ◽  
Nikolay V. Vvedenskii
Keyword(s):  
Density Functional Theory ◽  
Harmonic Generation ◽  
Density Functional ◽  
High Order ◽  
Time Dependent ◽  
High Order Harmonic Generation ◽  
Functional Theory ◽  
High Order Harmonic ◽  
Dependent Density

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>

Sign in / Sign up

Export Citation Format

Share Document