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Introducing PROFESS 2.0: a parallelized, fully linear scaling program for orbital-free density functional theory calculations. (English) Zbl 1219.81264
Summary: Orbital-free density functional theory (OFDFT) is a first principles quantum mechanics method to find the ground-state energy of a system by variationally minimizing with respect to the electron density. No orbitals are used in the evaluation of the kinetic energy (unlike Kohn-Sham DFT), and the method scales nearly linearly with the size of the system. The PRinceton Orbital-Free Electronic Structure Software (PROFESS) uses OFDFT to model materials from the atomic scale to the mesoscale. This new version of PROFESS allows the study of larger systems with two significant changes: PROFESS is now parallelized, and the ion-electron and ion-ion terms scale quasilinearly, instead of quadratically as in PROFESS v1 [L. Hung and E. A. Carter, Chem. Phys. Lett. 475, No. 4–6, 163–170 (2009)]. At the start of a run, PROFESS reads the various input files that describe the geometry of the system (ion positions and cell dimensions), the type of elements (defined by electron-ion pseudopotentials), the actions you want it to perform (minimize with respect to electron density and/or ion positions and/or cell lattice vectors), and the various options for the computation (such as which functionals you want it to use). Based on these inputs, PROFESS sets up a computation and performs the appropriate optimizations. Energies, forces, stresses, material geometries, and electron density configurations are some of the values that can be output throughout the optimization.
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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