Programs in Physics & Physical Chemistry
|[Licence| Download | E-mail| New Version Template] aebn_v2_0.tar.gz(1668 Kbytes)|
|Manuscript Title: Introducing PROFESS 2.0: a parallelized, fully linear scaling program for orbital-free density functional theory calculations|
|Authors: Linda Hung, Chen Huang, Ilgyou Shin, Gregory S. Ho, Vincent L. Lignères, Emily A. Carter|
|Program title: PROFESS|
|Catalogue identifier: AEBN_v2_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 181(2010)2208|
|Programming language: Fortran 90.|
|Computer: Intel with ifort; AMD Opteron with pathf90.|
|Operating system: Linux.|
|Has the code been vectorised or parallelized?: Yes. Parallelization is implemented through domain composition using MPI|
|RAM: Problem dependent, but 2 GB is sufficient for up to 10,000 ions.|
|Keywords: Orbital-free density functional theory, Optimization, Electronic structure.|
External routines: FFTW 2.1.5 (http://www.fftw.org)
Does the new version supersede the previous version?: Yes
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. The computation of all terms is effectively linear scaling. Parallelization is implemented through domain decomposition, and up to ~10,000 ions may be included in the calculation on just a single processor, limited by RAM. For example, when optimizing the geometry of ~50,000 aluminum ions (plus vacuum) on 48 cores, a single iteration of conjugate gradient ion geometry optimization takes ~40 minutes wall time. However, each CG geometry step requires two or more electron density optimizations, so step times will vary.
Computes energies as described in text; minimizes this energy with respect to the electron density, ion positions, and cell lattice vectors.
Reasons for new version:
To allow much larger systems to be simulated using PROFESS.
Summary of revisions:
PROFESS cannot use nonlocal (such as ultrasoft) pseudopotentials. A variety of local pseudopotential files are available at the Carter group website
(http://www.princeton.edu/mae/people/faculty/carter/homepage/research/local-pseudopotentials/). Also, due to the current state of the kinetic energy functionals, PROFESS is only reliable for main group metals and some properties of semiconductors.
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 PROFESS paper and Reference 1.
|||L. Hung and E.A. Carter, Chem. Phys. Lett. 475 (2009) 163.|
|||U. Essmann, L. Perera, M. Berkowitz, T. Darden, L. Hsing, L.G. Pedersen, J. Chem. Phys. 103 (1995) 8577.|
|||N. Choly and E. Kaxiras, Phys. Rev. B 67 (2003) 155101.|
|||H. Jiang and W. Yang, J. Chem. Phys. 121 (2004) 2030.|
|||D. Garcìa-Aldea and J.E. Alvarellos, Phys. Rev. A 76 (2007) 052504.|
|||I. Shin, A. Ramasubramaniam, C. Huang, L. Hung, and E.A. Carter, Philos. Mag. 89 (2009) 3195.|
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|