Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: Introducing PROFESS: a new program for orbital-free density functional theory calculations | ||

Authors: Gregory S. Ho, Vincent L. Lignères, Emily A. Carter | ||

Program title: PROFESS | ||

Catalogue identifier: AEBN_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 179(2008)839 | ||

Programming language: Fortran 90. | ||

Computer: Intel with ifort; AMD Opteron with pathf90. | ||

Operating system: Linux. | ||

RAM: Problem dependent, but 2 GB is sufficient for up to 10,000 ions. | ||

Keywords: Orbital-free density functional theory, Optimization, Periodic boundary conditions, Electronic structure. | ||

PACS: 31.15.-p. | ||

Classification: 7.3. | ||

External routines: FFTW (http://www.fftw.org) | ||

Nature of problem:Given a set of coordinates describing the initial ion positions under periodic boundary conditions, recovers the ground state energy, electron density, ion positions, and cell lattice vectors predicted by orbital-free density functional theory. Except for computation of the ion-ion and ion-electron terms, all other terms are effectively linear scaling. Up to ~10,000 ions may be included in the calculation on just a single processor. | ||

Solution method:Computes energies as described in text; minimizes this energy with respect to the electron density, ion positions, and cell lattice vectors. | ||

Restrictions:PROFESS cannot use nonlocal (such as ultrasoft) pseudopotentials. Local pseudopotential files for aluminum, magnesium, silver, and silicon are available upon request. Also, due to the current state of the kinetic energy functionals, PROFESS is only reliable for main group metals and some properties of semiconductors. | ||

Running time:Problem dependent: the test example provided with the code takes less than a second to run. Timing results for large scale problems are given in the paper. | ||

References: | ||

[1] | Y.A. Wang, N. Govind, and E.A. Carter, Phys. Rev. B 58 (1998) 13465; Y.A. Wang, N. Govind, and E.A. Carter, Phys. Rev. B 64 (2001) 129901 (erratum). | |

[2] | S.C. Watson and E.A. Carter, Comp. Phys. Comm. 128 (2000) 67. |

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