Trivial constraints on orbital-free kinetic energy density functionals
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DOI: 10.1016/j.cplett.2018.02.002
Abstract: Abstract Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in… read more here.
Keywords: energy density; kinetic energy; orbital free; density ... See more keywords
Nonlocal orbital-free kinetic pressure tensors for the Fermi gas
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DOI: 10.1103/physrevb.98.245401
Abstract: A novel nonlocal density functional for the kinetic pressure tensor of a Fermi gas is derived. The functional is designed to reconcile the Quantum Hydrodynamic Model with the microscopic approaches, both for homogeneous equilibrium and… read more here.
Keywords: kinetic pressure; orbital free; gas; fermi gas ... See more keywords
Orbital-free density functional theory for materials research
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DOI: 10.1557/jmr.2017.462
Abstract: Orbital-free density functional theory (OFDFT) is both grounded in quantum physics and suitable for direct simulation of thousands of atoms. This article describes the application of OFDFT for materials research over roughly the past two… read more here.
Keywords: density functional; research; orbital free; materials research ... See more keywords