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cond-mat.mtrl-sci2018★ 97 cited
Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
L. A. Constantin, E. Fabiano, F. Della Sala
Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of non-local functionals, possibly employing system dependent parame…
physics.chem-ph2018★ 52 cited
Non-local kinetic energy functional from the Jellium-with-gap model: applications to Orbital-Free Density Functional Theory
L. A. Constantin, E. Fabiano, F. Della Sala
Orbital-Free Density Functional Theory (OF-DFT) promises to describe the electronic structure of very large quantum systems, being its computational cost linear with the system siz…