Laplacian-level density functionals for the exchange-correlation energy of low-dimensional nanostructures

Abstract

In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron problem. In particular, we show that spin-density functionals in the class of meta-generalized-gradient approximations can be greatly simplified by reducing the explicit dependence on the Kohn-Sham orbitals to the dependence on the electron spin density and its spatial derivatives. Tests on various quantum-dot systems show that the overall accuracy is well preserved, if not even improved, by the modifications.

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Cited by in corpus (9)

• Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules
• On the Kirzhnits gradient expansion in two dimensions
• First-principles quantum corrections for carrier correlations in double-layer two-dimensional heterostructures
• Semi-local Exchange Energy Functional For Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations
• Constraints of reduced density-matrix functional theory for the two-dimensional homogeneous electron gas
• Exchange-correlation potentials for inhomogeneous electron systems in two dimensions from exact diagonalization: comparison with the local-spin-density approximation
• Inhomogeneity Induced and Appropriately Parameterized Semilocal Exchange and Correlation Energy Functionals in Two-Dimensions
• Density-functional approach to the band gaps of finite and periodic two-dimensional systems
• Stability of spin droplets in realistic quantum Hall devices