Charge migration analysis in caffeine molecule: A real‐time time‐dependent density functional theory

2021 ◽  
Author(s):  
Fatemeh Khalili ◽  
Mohsen Vafaee ◽  
Daeheum Cho ◽  
Babak Shokri
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Charge Migration ◽  
Functional Theory ◽  
Migration Analysis ◽  
Dependent Density

scholarly journals Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

2021 ◽  
Vol 154 (11) ◽  
pp. 114102
Author(s):  
Esko Makkonen ◽  
Tuomas P. Rossi ◽  
Ask Hjorth Larsen ◽  
Olga Lopez-Acevedo ◽  
Patrick Rinke ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Electronic Circular Dichroism ◽  
Metal Organic ◽  
Circular Dichroïsm ◽  
Dependent Density

ODE integration schemes for plane-wave real-time time-dependent density functional theory

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
Dependent Density

Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations

2010 ◽  
Vol 39 (4) ◽  
pp. 407-409 ◽  
Author(s):  
Tomoko Akama ◽  
Yutaka Imamura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Core Excitations ◽  
Dependent Density

scholarly journals Kohn–Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

2017 ◽  
Vol 13 (10) ◽  
pp. 4779-4790 ◽  
Author(s):  
Tuomas P. Rossi ◽  
Mikael Kuisma ◽  
Martti J. Puska ◽  
Risto M. Nieminen ◽  
Paul Erhart
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Efficient Tool ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Subsystem real-time time dependent density functional theory

2015 ◽  
Vol 142 (15) ◽  
pp. 154116 ◽  
Author(s):  
Alisa Krishtal ◽  
Davide Ceresoli ◽  
Michele Pavanello
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

REAL-TIME APPROACH TO TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY IN THE LINEAR AND NONLINEAR REGIME

2009 ◽  
Vol 08 (04) ◽  
pp. 561-574 ◽  
Author(s):  
MICHAEL MUNDT
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
High Harmonic ◽  
External Perturbation ◽  
Real Space ◽  
Time Dependent ◽  
Functional Theory ◽  
Linear And Nonlinear ◽  
Dependent Density

The linear and nonlinear response of Si 4 and Na 4 to an external perturbation is investigated in the framework of time-dependent density-functional theory. The time-dependent Kohn–Sham equations, which are the central equations in this approach, are solved in real space and real time. A parallelized implementation to solve these nonlinear, one-particle Schrödinger equations is presented. In contrast to Na 4, Si 4 shows high-harmonic generation far beyond the cut-off predicted by the quasiclassical model and predictions for extended systems.

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

2018 ◽  
Vol 14 (4) ◽  
pp. 1998-2006 ◽  
Author(s):  
Joseph M. Kasper ◽  
Patrick J. Lestrange ◽  
Torin F. Stetina ◽  
Xiaosong Li
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
Relativistic Time ◽  
Two Component ◽  
X Ray Absorption ◽  
Dependent Density
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