Semi-local Exchange Energy Functional For Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations
arXiv:1703.01728 · doi:10.1021/acs.jpca.7b03686
Abstract
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing such functionals of improved accuracy and efficiency. An accurate and efficient semi-local exchange energy functional in two dimensions is constructed by making use of the corresponding hole based on the density matrix expansion. The exchange hole involved is localized under the generalized coordinate transformation and satisfies all the relevant constraints. Comprehensive testing and excellent performance of the functional is demonstrated versus exact exchange results. The functional also achieves remarkable accuracy by substantially reducing the errors present in the local and non-empirical density functionals proposed so far for two dimensional systems. The underlying principles involved in the functional construction are physically appealing and practically useful for developing range separated and non-local functionals in two dimensions.
6 pages, 3 figures
References in corpus (14)
- Accurate semilocal density functional for condensed matter physics and quantum chemistry
- Semiclassical atom theory applied to solid-state physics
- Testing of two-dimensional local approximations in the current-spin and spin-density-functional theories
- Exchange-energy functionals for finite two-dimensional systems
- Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules
- 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
- Colle-Salvetti-type local density functional for the exchange-correlation energy in two dimensions