Inhomogeneity Induced and Appropriately Parameterized Semilocal Exchange and Correlation Energy Functionals in Two-Dimensions
arXiv:1712.05540 · doi:10.1063/1.5019251
Abstract
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density functional formalism. The exchange holes modeled using DME possess unique features that make it a superior entity. Parameterized semilocal exchange energy functionals based on the DME are proposed. The use of different forms of the momentum and flexible parameters is to subsume the non-uniform effects of the density in the newly constructed semilocal functionals. In addition to the exchange functionals, a suitable correlation functional is also constructed by working upon the local correlation functional developed for 2D homogeneous electron gas (2D-HEG). The non-local effects are induced into the correlation functional by a parametric form of one of the newly constructed exchange energy functionals. The proposed functionals are applied to the parabolic quantum dots with a varying number of confined electrons and the confinement strength. The results obtained with the aforementioned functionals are quite satisfactory which indicates why these are suitable for two-dimensional quantum systems.
8 pages, 1 figure
References in corpus (16)
- Full configuration interaction approach to the few-electron problem in artificial atoms
- Accurate semilocal density functional for condensed matter physics and quantum chemistry
- Testing of two-dimensional local approximations in the current-spin and spin-density-functional theories
- Collapse of the Electron Gas to Two Dimensions in Density Functional Theory
- Lower Bounds on the Exchange-Correlation Energy in Reduced Dimensions
- Exchange-energy functionals for finite two-dimensional systems
- Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems
- Density gradients for the exchange energy of electrons in two dimensions
- Correlation energy of two-dimensional systems: Toward non-empirical and universal modeling
- Local correlation functional for electrons in two dimensions
- Orbital-free energy functional for electrons in two dimensions
- Parameter-free density functional for the correlation energy in two dimensions
- Laplacian-level density functionals for the exchange-correlation energy of low-dimensional nanostructures
- Semi-local density functional for the exchange-correlation energy of electrons in two dimensions
- Semi-local Exchange Energy Functional For Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations
- Colle-Salvetti-type local density functional for the exchange-correlation energy in two dimensions