Current density partitioning in time-dependent current density functional theory

2014 ◽  
Vol 140 (18) ◽  
pp. 18A525 ◽  
Author(s):  
Martín A. Mosquera ◽  
Adam Wasserman
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory

scholarly journals Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers

2003 ◽  
Vol 118 (3) ◽  
pp. 1044-1053 ◽  
Author(s):  
M. van Faassen ◽  
P. L. de Boeij ◽  
R. van Leeuwen ◽  
J. A. Berger ◽  
J. G. Snijders
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Time Dependent ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

scholarly journals TIME-DEPENDENT CURRENT-DENSITY FUNCTIONAL THEORY FOR THE FRICTION OF IONS IN AN INTERACTING ELECTRON GAS

2008 ◽  
Vol 22 (22) ◽  
pp. 3813-3839 ◽  
Author(s):  
V. U. NAZAROV ◽  
J. M. PITARKE ◽  
Y. TAKADA ◽  
G. VIGNALE ◽  
Y.-C. CHANG
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Local Density ◽  
Electron Gas ◽  
Time Dependent ◽  
Functional Theory ◽  
A Value ◽  
Slow Ions ◽  
Nonlocal Nature

Due to the strongly nonlocal nature of fxc(r,r',ω), the scalar exchange and correlation (xc) kernel of the time-dependent density functional theory (TDDFT), the formula for Q the friction coefficient of an interacting electron gas (EG) for ions tends to give too large a value of Q for heavy ions in the medium- and low-density EG, if we adopt the local-density approximation (LDA) to fxc(r, r', ω), even though the formula itself is formally exact. We have rectified this unfavorable feature by reformulating the formula for Q in terms of the tensorialxc kernel of the time-dependent current-density functional theory, to which the LDA can be applied without intrinsic difficulty. Our numerical results find themselves in considerably better agreement with the experimental stopping power of Al and Au for slow ions than those previously obtained within the LDA to the TDDFT.

Many-Electron Problem in Terms of the Density: From Thomas–Fermi to Modern Density-Functional Theory

2003 ◽  
Vol 02 (02) ◽  
pp. 301-322 ◽  
Author(s):  
Manoj K. Harbola ◽  
Arup Banerjee
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Electron Density ◽  
Current Density ◽  
Density Functional ◽  
Electron System ◽  
Time Dependent ◽  
Functional Theory ◽  
Thomas Fermi ◽  
Alkali Metal Clusters

In this paper we focus on the use of electron density and current-density as basic variables in describing a many-electron system. We start with a discussion of the seminal Thomas–Fermi theory and its extension by Bloch for time-dependent hamiltonians. We then present modern density-functional theory (for both time-independent and time-dependent hamiltonians) and approximations involved in implementing it. Also discussed is perturbation theory in terms of electron density and its use for calculating various response properties and related quantities. In particular, van der Waals coefficient C6 is calculated using density and current density in time-dependent perturbation theory. Throughout the paper, results for alkali-metal clusters are presented to demonstrate the strength of density-based theories.

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