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Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of...
Energy density in density functional theory: Application to crystalline defects and surfaces
Energy density density functional theory crystalline defects surfaces
2010/11/25
We propose a method to decompose the total energy of a supercell containing defects into
contributions of individual atoms, using the energy density formalism within density functional
theory. The s...
Time-Dependent Density Functional Theory for Driven Lattice Gas Systems with Interactions Driven Lattice Gas Systems with Interactions
Time-Dependent Density Functional Theory Driven Lattice Gas Systems
2010/11/23
We present a new method to describe the kinetics of driven lattice gases with particle-particle
interactions beyond hard-core exclusions. The method is based on the time-dependent density
functional...
A density-functional approach on the hexagonal graphene lattice is developed using an exact
numerical solution to the Hubbard model as the reference system. Both nearest-neighbour and up
to third ne...
Mean Spherical Approximation-Based
Partitioned Density Functional Theory
mean spherical approximation density functional theory
direct correlation function
2007/8/15
2003Vol.40No.6pp.721-726DOI:
Mean Spherical Approximation-Based
Partitioned Density Functional Theory
ZHOU Shi-Qi
Institute of Modern Statistical Mechanics and Departmen...
Time-dependent density-functional theory for multicomponent systems
density-functional theory multicomponent systems
2007/6/6
The Runge-Gross version of the Hohenberg-Kohn-Sham density-functional theory is generalized to multicomponent systems.
A Bird's-Eye View of Density-Functional Theory
Density-functional theory Electronic-structure theory Electron correlation Many-body theory
2010/10/13
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of S˜ao Paulo at S˜ao Carlos, Brazil, and at the VIII’th Summer...