Relations between action integral, response functions, and causality in density functional theory

1998 ◽  
Vol 250 (1-3) ◽  
pp. 157-162 ◽  
Author(s):  
M.Ya. Amusia ◽  
V.R. Shaginyan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Response Functions ◽  
Functional Theory ◽  
Action Integral ◽  
Integral Response

Dielectric Response of β-HMX at THz Frequencies Calculated by Density Functional Theory

2011 ◽  
Author(s):  
Lulu Huang ◽  
Andrew Shabaev ◽  
Samuel G. Lambrakos ◽  
Noam Bernstein ◽  
Verne L. Jacobs ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Dielectric Response ◽  
Electromagnetic Waves ◽  
Density Functional ◽  
Spectral Response ◽  
Resonance Structure ◽  
Response Functions ◽  
Functional Theory ◽  
State Resonance

We present calculations of ground state resonance structure associated with the high explosives β-HMX using density functional theory (DFT), which is for the construction of parameterized dielectric response functions for excitation by electromagnetic waves at compatible frequencies. These dielectric functions provide for different types of analyses concerning the dielectric response of explosives. In particular, these dielectric response functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory based calculations. With respect to qualitative analysis, these spectra provide for the molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here.

scholarly journals KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY

2001 ◽  
Vol 15 (14) ◽  
pp. 1969-2023 ◽  
Author(s):  
ROBERT VAN LEEUWEN
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Response Functions ◽  
Many Body ◽  
Functional Theory ◽  
Key Concepts ◽  
Initial States ◽  
Many Body Systems ◽  
Dependent Density

We give an overview of the underlying concepts of time-dependent density-functional theory. The basic relations between densities, potentials and initial states, for time-dependent many-body systems are discussed. We obtain some new results concerning the invertability of response functions. Some fundamental difficulties associated with the time-dependent action principle are discussed and we show how these difficulties can be resolved by means of the Keldysh formalism.

Cubic response functions in time-dependent density functional theory

2005 ◽  
Vol 122 (5) ◽  
pp. 054107 ◽  
Author(s):  
Branislav Jansik ◽  
Paweł Sałek ◽  
Dan Jonsson ◽  
Olav Vahtras ◽  
Hans Ågren
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Response Functions ◽  
Functional Theory ◽  
Dependent Density
Sign in / Sign up

Export Citation Format

Share Document