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Qing Peng,1 Xu Zhang,1 Linda Hung,2 Emily A. Carter,3 and Gang Lu1,* 1Department of Physics and Astronomy, California State University Northridge, Northridge, California, USA 2Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey, USA 3Department of Mechanical and Aerospace Engineering, Princeton University,(More)
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Orbital-free density functional theory (OFDFT) is a linear-scaling first-principles quantum mechanics method used to calculate the ground-state energy of a given system. Here we present a new version of PRinceton Orbital-Free Electronic Structure Software (PROFESS) with new features. First, PROFESS 3.0 provides a set of new kinetic energy density(More)
Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on the electron density and ionic positions. We examine some popular algorithms for optimizing the electron density distribution in OFDFT, explaining their suitability, benchmarking their performance, and suggesting some improvements.(More)
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