Hitchin–Thorpe inequality: Difference between revisions
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{{Orphan|date=January 2011}} | |||
{{Context|date=June 2010}} | |||
{{Infobox Software | |||
|name = FreeON | |||
|logo = [[File:FreeON notext logo.jpg|72px|]] | |||
|developer = | |||
|latest_preview_version = beta | |||
|latest_preview_date = {{Start date and age|2012|05|03}} | |||
| programming language = [[Fortran]], [[C (programming language)|C]] | |||
|operating_system = [[Linux]], [[FreeBSD]], [[Unix]] and [[Unix-like|like]] operating systems | |||
|genre = [[Computational Chemistry]] | |||
|license = [[GNU General Public License|GNU GPLv3]] | |||
|website = {{ URL |1=http://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 [[Fortran|Fortran95]] and [[C (programming language)|C]]. Platform independent IO is supported with [[HDF5]]. FreeON should compile with most modern Linux distributions. FreeON performs [[Hartree-Fock]], pure [[Density Functional Theory|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.<ref>{{cite doi|10.1063/1.471163}}</ref><ref>{{cite doi|10.1063/1.472135}}</ref><ref>{{cite doi|10.1063/1.473575}}</ref><ref>{{cite doi|10.1063/1.473833}}</ref><ref>{{cite doi|10.1063/1.479926}}</ref><ref>{{cite doi|10.1007/s002140000127}}</ref><ref>{{cite doi|10.1063/1.1316012}}</ref> Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (<math>\Gamma</math>-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== | |||
{| class="wikitable" | |||
| 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== | |||
*[[List of quantum chemistry and solid state physics software]] | |||
==References== | |||
<references/> | |||
[[Category:Computational chemistry software]] | |||
Revision as of 02:12, 3 February 2014
My name is Jestine (34 years old) and my hobbies are Origami and Microscopy.
Here is my web site; http://Www.hostgator1centcoupon.info/ (support.file1.com)
Template:Infobox Software
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 (-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
| 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 |