scholarly journals Progress towards understanding ultranonlocality through the wave-vector and frequency dependence of approximate exchange-correlation kernels

2021 ◽  
Vol 104 (12) ◽  
Author(s):  
Niraj K. Nepal ◽  
Aaron D. Kaplan ◽  
J. M. Pitarke ◽  
Adrienn Ruzsinszky
Keyword(s):  
Frequency Dependence ◽  
Wave Vector ◽  
Exchange Correlation ◽  
Correlation Kernels

Long-range behavior and frequency dependence of exchange-correlation kernels in solids

2003 ◽  
Vol 67 (4) ◽  
Author(s):  
Rodolfo Del Sole ◽  
Giovanni Adragna ◽  
Valerio Olevano ◽  
Lucia Reining
Keyword(s):  
Frequency Dependence ◽  
Long Range ◽  
Exchange Correlation ◽  
Correlation Kernels

Assessing Accuracy of Exchange-Correlation Functionals for the Description of Atomic Excited States

2016 ◽  
Vol 230 (9) ◽  
Author(s):  
Marcin Makowski ◽  
Martyna Hanas
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Adiabatic Approximation ◽  
Good Accuracy ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Correlation Kernels ◽  
Atomic Excitations

AbstractThe performance of exchange-correlation functionals for the description of atomic excitations is investigated. A benchmark set of excited states is constructed and experimental data is compared to Time-Dependent Density Functional Theory (TDDFT) calculations. The benchmark results show that for the selected group of functionals good accuracy may be achieved and the quality of predictions provided is competitive to computationally more demanding coupled-cluster approaches. Apart from testing the standard TDDFT approaches, also the role of self-interaction error plaguing DFT calculations and the adiabatic approximation to the exchange-correlation kernels is given some insight.

scholarly journals Exchange-correlation kernels for excited states in solids

2001 ◽  
Vol 63 (23) ◽  
Author(s):  
Krzysztof Tatarczyk ◽  
Arno Schindlmayr ◽  
Matthias Scheffler
Keyword(s):  
Excited States ◽  
Exchange Correlation ◽  
Correlation Kernels
Sign in / Sign up

Export Citation Format

Share Document