scholarly journals Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: A new routevia implicit differentiation

2005 ◽  
Vol 122 (14) ◽  
pp. 144101 ◽  
Author(s):  
Nikos L. Doltsinis ◽  
D. S. Kosov
Keyword(s):  
Excited State ◽  
Plane Wave ◽  
Linear Response ◽  
Density Functional ◽  
Linear Response Theory ◽  
Response Theory

Lattice dynamics properties of chalcopyrite ZnSnP 2 : Density-functional calculations by using a linear response theory

2017 ◽  
Vol 26 (4) ◽  
pp. 046302 ◽  
Author(s):  
You Yu ◽  
Yu-Jing Dong ◽  
Yan-Hong Shen ◽  
Guo-Dong Zhao ◽  
Xiao-Lin Zheng ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Linear Response ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Linear Response Theory ◽  
Response Theory

scholarly journals To unravel the connection between the non-equilibrium and equilibrium solvation dynamics of tryptophan: success and failure of the linear response theory of fluorescence Stokes shift

RSC Advances ◽  
2020 ◽  
Vol 10 (31) ◽  
pp. 18348-18354
Author(s):  
Xiaofang Wang ◽  
Jirui Guo ◽  
Tanping Li ◽  
Zhiyi Wei
Keyword(s):  
Excited State ◽  
Linear Response ◽  
Stokes Shift ◽  
Linear Response Theory ◽  
Solvation Dynamics ◽  
Response Theory ◽  
Gaussian Statistics ◽  
Non Equilibrium

Success and failure of linear response theory for Stokes shift correlate with the excited state Gaussian statistics.

The von Weizsäcker Coefficient in Density Functional Theoryt

1976 ◽  
Vol 31 (8) ◽  
pp. 898-903 ◽  
Author(s):  
A. Meyer ◽  
Gwo-ching Wang ◽  
H. Young
Keyword(s):  
Harmonic Oscillator ◽  
Linear Response ◽  
Weak Coupling ◽  
Density Functional ◽  
Linear Response Theory ◽  
Weak Coupling Limit ◽  
Response Theory ◽  
Quality Of Results ◽  
Correct Energy

Abstract For any given potential, linear response theory tells us the size that the von Weizsäcker coefficient must assume in order to obtain the correct energy in the weak coupling limit. With this necessarily imposed choice, the quality of results is investigated as the coupling is strengthened. From the study of a number of model problems (the harmonic oscillator, the Yukawa well and the Mathieu potential) it is concluded that good results can be maintained to high couplings.

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