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.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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