Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation

2010 ◽  
Vol 133 (14) ◽  
pp. 144112 ◽  
Author(s):  
Dejun Si ◽  
Hui Li
Keyword(s):  
Density Functional Theory ◽  
Force Field ◽  
Density Functional ◽  
Time Dependent ◽  
Field Calculation ◽  
Functional Theory ◽  
Polarizable Force Field ◽  
Energy Gradient ◽  
Force Field Calculation ◽  
Dependent Density

scholarly journals Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

2017 ◽  
Vol 8 (21) ◽  
pp. 5283-5289 ◽  
Author(s):  
Greta Donati ◽  
Andrew Wildman ◽  
Stefano Caprasecca ◽  
David B. Lingerfelt ◽  
Filippo Lipparini ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Force Field ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Polarizable Force Field ◽  
Dependent Density

scholarly journals Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

2021 ◽  
Author(s):  
Juejie Yang ◽  
Zheng Pei ◽  
Erick Calderon Leon ◽  
Carly Wickizer ◽  
Binbin Weng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Time Dependent ◽  
Functional Theory ◽  
Energy Gradient ◽  
Proper Scaling ◽  
Dependent Density

Following the formulation of cavity quantum electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019); Yang et al., J. Chem. Phys. 155, 064107 (2021)], here we report the derivation and implementation of the analytic energy gradient for the polaritonic states of a single photochrome within the cQED-TDDFT models. Such gradient evaluation is also applicable to a complex of explicitly-specified photochromes, or, with proper scaling, a set of parallel-oriented, identical-geometry, non-interacting molecules in the microcavity.

Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA

2020 ◽  
Vol 22 (35) ◽  
pp. 19532-19541
Author(s):  
Michele Nottoli ◽  
Benedetta Mennucci ◽  
Filippo Lipparini
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Excited State ◽  
Force Field ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Amoeba Force Field ◽  
Dependent Density

We present the implementation of excited state Born–Oppenheimer molecular dynamics (BOMD) using a polarizable QM/MM approach based on time-dependent density functional theory (TDDFT) formulation and the AMOEBA force field.

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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