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Introducing PROFESS 3.0: an advanced program for orbital-free density functional theory molecular dynamics simulations. (English) Zbl 1344.81010
Summary: 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 [C. Huang and E. A. Carter, “Nonlocal orbital-free kinetic energy density functional for semiconductors”, Phys. Rev. B (3) 81, No. 4, Article ID 045206, 15 p. (2010; doi:10.1103/PhysRevB.81.045206)], a density decomposition method with fixed localized electronic density [C. Huang and E. A. Carter, “Toward an orbital-free density functional theory of transition metals based on an electron density decomposition”, Phys. Rev. B (3) 85, No. 4, Article ID 045126, 9 p. (2012; doi:10.1103/PhysRevB.85.045126)], the Wang-Govind-Carter (WGC) decomposition KEDF [J. Xia and E. A. Carter, “Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials”, Phys. Rev. B (3) 86, No. 23, Article ID 235109, 15 p. (2012; doi:10.1103/PhysRevB.86.235109)], and the Enhanced von Weizsäcker (EvW)-WGC KEDF [I. Shin and E. A. Carter, “Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors”, J. Chem. Phys. 140, No. 18, 18A531 (2014; doi:10.1063/1.4869867)]. Other major new functions are included, such as molecular dynamics with different statistical mechanical ensembles and spin-polarized density optimizers.

81-04 Software, source code, etc. for problems pertaining to quantum theory
81V45 Atomic physics
81V55 Molecular physics
49S05 Variational principles of physics (should also be assigned at least one other classification number in Section 49-XX)
81T80 Simulation and numerical modelling (quantum field theory) (MSC2010)
81-08 Computational methods for problems pertaining to quantum theory
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