FreeON

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FreeON
FreeON notext logo.jpg
Stable release 1.0.8 / November 8, 2013; 12 months ago (2013-11-08)
Written in Fortran, C
Operating system Linux, FreeBSD, Unix and like operating systems
Type Computational Chemistry
License GNU GPLv3
Website freeon.org

FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry, formerly known as MondoSCF. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent IO is supported with HDF5. FreeON should compile with most modern Linux distributions. FreeON performs Hartree–Fock, pure density functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N lg N) for non-metallic systems.[1][2][3][4][5][6][7] Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (\Gamma-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been implemented, but Effective Core Potential (ECP) lattice forces do not work yet. Advanced features include O(N) static and dynamic response, as well as time reversible Born Oppenheimer Molecular Dynamics (MD).

Developers[edit]

Developer Affiliation
Matt Challacombe Los Alamos National Laboratory
Eric Schwegler Lawrence Livermore National Laboratory
C. J. Tymczak Texas Southern University
Anders M. Niklasson Los Alamos National Laboratory
Anders Odell KTH Stockholm
Nicolas Bock Los Alamos National Laboratory
Karoly Nemeth Argonne National Laboratory
Valery Weber University of Zurich
C. K. Gan Institute for High Performance Computing
Graeme Henkelman University of Texas at Austin

See also[edit]

References[edit]

  1. ^ Challacombe, M.; Schwegler, E.; Almlöf, J. (1996). "Fast assembly of the Coulomb matrix: A quantum chemical tree code". The Journal of Chemical Physics 104 (12): 4685. Bibcode:1996JChPh.104.4685C. doi:10.1063/1.471163.  edit
  2. ^ Schwegler, E.; Challacombe, M. (1996). "Linear scaling computation of the Hartree–Fock exchange matrix". The Journal of Chemical Physics 105 (7): 2726. Bibcode:1996JChPh.105.2726S. doi:10.1063/1.472135.  edit
  3. ^ Challacombe, M.; Schwegler, E. (1997). "Linear scaling computation of the Fock matrix". The Journal of Chemical Physics 106 (13): 5526. Bibcode:1997JChPh.106.5526C. doi:10.1063/1.473575.  edit
  4. ^ Schwegler, E.; Challacombe, M.; Head-Gordon, M. (1997). "Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build". The Journal of Chemical Physics 106 (23): 9708. Bibcode:1997JChPh.106.9708S. doi:10.1063/1.473833.  edit
  5. ^ Schwegler, E.; Challacombe, M. (1999). "Linear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrix". The Journal of Chemical Physics 111 (14): 6223. Bibcode:1999JChPh.111.6223S. doi:10.1063/1.479926.  edit
  6. ^ Schwegler, E.; Challacombe, M. (2000). "Linear scaling computation of the Fock matrix. III. Formation of the exchange matrix with permutational symmetry". Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 104 (5): 344. doi:10.1007/s002140000127.  edit
  7. ^ Challacombe, M. (2000). "Linear scaling computation of the Fock matrix. V. Hierarchical Cubature for numerical integration of the exchange-correlation matrix". The Journal of Chemical Physics 113 (22): 10037–10031. Bibcode:2000JChPh.11310037C. doi:10.1063/1.1316012.  edit