Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 190, Issue -, Pages 228-230Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2014.12.021
Keywords
Orbital-free density functional theory; Kinetic energy density functional; First-principles methods; Electronic structure; Molecular dynamics
Funding
- Office of Naval Research [N00014-11-1-0137]
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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 functionals (KEDFs) which are designed to model semiconductors or transition metals. Specifically, PROFESS 3.0 includes the Huang-Carter (HC) KEDF [1], a density decomposition method with fixed localized electronic density [2], the Wang-Govind-Carter (WGC) decomposition KEDF [3], and the Enhanced von Weizsacker (EvW)-WGC KEDF [4]. Other major new functions are included, such as molecular dynamics with different statistical mechanical ensembles and spin-polarized density optimizers.
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