scholarly journals Time-Resolved Exciton Wave Functions from Time-Dependent Density-Functional Theory

2021 ◽  
Author(s):  
Jared R. Williams ◽  
Nicolas Tancogne-Dejean ◽  
Carsten A. Ullrich
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Wave Functions ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

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.

scholarly journals Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer

2014 ◽  
Vol 16 (28) ◽  
pp. 14504-14513 ◽  
Author(s):  
Johanna I. Fuks ◽  
Neepa T. Maitra
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Simple Model ◽  
Linear Response ◽  
Density Functional ◽  
Response Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Adiabatic TDDFT fails for time-resolved charge-transfer in a simple model, even when linear response spectra is accurate.

ON TIME DEPENDENT DFT WITH SIC

2008 ◽  
Vol 22 (25n26) ◽  
pp. 4666-4673
Author(s):  
J. MESSUD ◽  
P. M. DINH ◽  
E. SURAUD ◽  
P.-G. REINHARD
Keyword(s):  
Density Functional Theory ◽  
Variational Formulation ◽  
Density Functional ◽  
Laser Excitation ◽  
Wave Functions ◽  
Time Dependent ◽  
Functional Theory ◽  
Necessary Constraints ◽  
Subsequent Ionization ◽  
Dependent Density

We discuss an extension of time dependent density functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation scheme using two sets of wave-functions is proposed and applied to laser excitation with subsequent ionization of a dimer molecule.

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.

Sign in / Sign up

Export Citation Format

Share Document