Density functional theory (DFT) with approximate exchange-correlation (XC) functionals is an important tool in electronic structure theory. Hybrid XC functionals built from the square of the nonlocal one-particle density matrix are generally more accurate than functionals built solely from the electron density and its derivatives. However, hybrids can be computationally expensive in large systems, and can be difficult to construct nonempirically. We explore new 'ingredients' that depend linearly on the density matrix. These can incorporate useful nonlocal information at a potentally reduced computational cost. Numerical results from nonempirical and one-parameter approximations illustrate the utility of this approach.

Nonlocal ingredients for approximate exchange-correlation functionals

245th National Meeting (2013)

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