scholarly journals Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules

2008 ◽  
pp. 157-168
Author(s):  
Rajendra R. Zope ◽  
Brett I. Dunlap
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Large Molecules

scholarly journals BEYOND DENSITY FUNCTIONAL THEORY: THE DOMESTICATION OF NONLOCAL POTENTIALS

2004 ◽  
Vol 18 (02n03) ◽  
pp. 73-82 ◽  
Author(s):  
ROBERT K. NESBET
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Mean Field Theory ◽  
Mean Field ◽  
Energy Functional ◽  
Functional Theory ◽  
Large Molecules ◽  
Cellular Method ◽  
Nonlocal Potentials

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned. This review summarizes motivation for extending current DFT to include nonlocal one-electron potentials, and proposes methodology for implementation of the theory. The theoretical model, orbital functional theory (OFT), is shown to be exact in principle for the general N-electron problem. In practice it must depend on a parametrized correlation energy functional. Functionals are proposed suitable for short-range Coulomb-cusp correlation and for long-range polarization response correlation. A linearized variational cellular method (LVCM) is proposed as a common formalism for molecules and solids. Implementation of nonlocal potentials is reduced to independent calculations for each inequivalent atomic cell.

TIME-DEPENDENT CURRENT-DENSITY-FUNCTIONAL THEORY APPLIED TO ATOMS AND MOLECULES

2006 ◽  
Vol 20 (24) ◽  
pp. 3419-3463 ◽  
Author(s):  
M. VAN FAASSEN
Keyword(s):  
Density Functional Theory ◽  
Electric Fields ◽  
Current Density ◽  
Density Functional ◽  
Time Dependent ◽  
Extensive Discussion ◽  
Functional Theory ◽  
Review Time ◽  
Large Molecules ◽  
Historic Background

We review time-dependent current-density-functional theory with the Vignale–Kohn (VK) functional. Historic background and an extensive discussion of the underlying theory is given. In particular, we focus on the application of VK to atoms and (large) molecules in electric fields. Results obtained with VK are shown and the successes and failures of this functional discussed.

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