Density-density functionals and effective potentials in many-body electronic structure calculations

Abstract

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

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Cited by in corpus (5)

• Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations
• A Fast and Efficient Algorithm for Slater Determinant Updates in Quantum Monte Carlo Simulations
• Nodal Variational Principle for Excited States
• Systematic reduction of sign errors in many-body problems: generalization of self-healing diffusion Monte Carlo to excited states
• Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: a path for the optimization of low-energy many-body bases