
Other_codes

The ABINIT package : list of other codes.

WARNING : it is difficult to keep track of what's going
on with other electronic structure codes. The list below
should be updated ...

The person who has the most contributed to this list is Mikami-san.

Copyright (C) 1998-2009 ABINIT group (MM,XG,DCA,AOganov)
This file is distributed under the terms of the
GNU General Public License, see ~ABINIT/Infos/copyright
or http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~ABINIT/Infos/contributors .

*******************************************************************

JEEP
Freeware, advertised in June 1997, written by F. Gygi (Lausanne) in C,
based on the Car-Parrinello technique, sequential
(http://irrmawww.epfl.ch/fg/jeep/jeep.html);

NB: the above URL for JEEP is obsolete, because F. Gygi moved
to Lawrence Livemore National Laboratory
(http://www-phys.llnl.gov/Research/qsg/index.html).

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FHI96MD
Freeware, from the Fritz-Haber-Institut der Max-Planck-Gesellshaft
    written in F77, based on the Car-Parrinello technique,
    parallelized
    (http://www.fhi-berlin.mpg.de/th/fhi96md.html);

FHI98MD is the latest version, now freely available :
( http://www.fhi-berlin.mpg.de/th/fhi98md/index.html )

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SFHIngX (http://www.sfhingx.de/)
The ab-initio Simulation package of the Fritz-Haber-Institute/junior group
called SFHIngX.

Features (http://www.fhi-berlin.mpg.de/th/JG/sfhingx/features.html):
A graphical user interface for SFHIngX, PHInaX, appears under developent:
http://www.phinax.de/

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DoD-Planewave
Freeware, from USA Department of Defense, David Singh,
emphasizing parallel implementation on multiple processors
(http://cst-www.nrl.navy.mil/people/singh/planewave);

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The tutorial version of a Car-Parrinello code
Freeware    (http://www.cineca.it/~acv0/CP/carpar.html)

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ACRES (Adaptive Coordinate Real-space Electronic Structure) method
Freeware, developped by T. Kaxiras and co-workers, see :
    http://kriti.harvard.edu/research.html
    http://arXiv.org/abs/cond-mat/0006183
    http://cst-www.nrl.navy.mil/~singh/acres/info.html

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CP2K
http://www.rzg.mpg.de/~abs/cp2k/index.html
http://cp2k.berlios.de/
    This project is led by co-workers of Prof. Parrinello (Dr. J. Hutter et al.).
    Regarding the description about "CP2K", please visit the below URL:
    http://www.rzg.mpg.de/~abs/cp2k/Description.html
    The code seems under development now,
    but distributed as alpha or beta version in the link page, under GPL.

NB: Lecture notes available on Prof. Hutter's page
( http://pciwww.unizh.ch/pci/hutter/information/information.html )
"Introduction to Ab Initio Molecular Dynamics" might be interesting ...
( http://pciwww.unizh.ch/pci/hutter/information/lecture_notes.pdf )

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LmtART
S.Savrasov's LMTO response-function code
http://physics.njit.edu/~savrasov/Programs/index_lmtart.htm
"The program LmtART is an implementation of full-potential
 linear-muffin-tin-orbital method for electronic-structure
 calculations. It is designed to perform band  structure, total energy
 and force  calculations within the methods of density functional theory (DFT).
New version, LmtART 6.20, is now available. Its main features include:
(i) Local (spin) density approximation (LSDA) is avaiable in many
    parametrizations together with the gradient corrected density
    functionals (GGA91 and GGA96).
(ii) Multiple-kappa LMTO basis sets and multi-panel technique.
(iii) Total energy and force calculations for determining the
      equillibrium structure and phonons.
(iv) LDA+U method for strongly correlated systems.
(v) Spin-orbit coupling for heavy elements.
(vi) Finite temperatures
(vii) Full three dimensional treatment of magnetization in
      relativistic calculations including LDA+U.
(viii) Non-collinear magnetizm.
(ix) Tight-binding regime.
(x) Hoppings integrals extraction regime.
(xi) Optical Properties (e1,e2, reflectivity, electron energy loss
    spectra) using LMTO-ASA, LMTO full potential and tight-binding
    only regimes, with spin polarization, spin-orbit coupling, LDA+U included.
    (properly functioning when connected to MStudio.)

The bulk of the program has
been developed at the Max-Planck Institute for Solid State Research
in Stuttgart, Germany. The DMFT extension of LmtART is under
developing in Department of Physics, Rutgers University.
Most of the source codes for the program, as well as installation and
operating instructions can be downloaded from this site. Refer to
specific license agreement and copyright notice when using the LmtART code."

The following URL provides general description and a manual (PDF) for LmtART.
http://www.mpi-stuttgart.mpg.de/andersen/docs/interest.html

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VASP
http://cms.mpi.univie.ac.at/vasp/

The code VASP, based on the SCF algorithm, ultra-soft pseudopotentials,
written in F90 and parallelized using MPI has very nice features. It
is not a freeware, but might be shared in the framework of a
collaborative project (ftp://tph.tuwien.ac.at/vamp/doc).
It has also no response function features.
It seems that "VASP for Windows 9X/NT/2k" is now a commercial product.
     The following WEB page might be interested ...
      http://www.materialsdesign.com/ ("Materials Design")
      http://www.materialsdesign.com/Pages/VASP.htm (VASP page)
      http://www.materialsdesign.com/Pages/MedeA%20description.htm (General info)

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CampOS (CAMP Open Software Project)
DFT code, based on ultra-soft pseudopotentials,
with easy-to-use X-interface, developed by the CAMP group, denmark (Norskov,
Nielsen ....)
(http://www.fysik.dtu.dk/CAMP/CAMPOS_welcome.html)
The RPM packages (for Linux)
are available at "http://www.fysik.dtu.dk/CAMP/dacapo_rpms.html" .
(It seems that the CVS access is also available :
http://www.fysik.dtu.dk/CAMP/CAMPOS_access.html.)
See also
http://www.fysik.dtu.dk/~stoltze/camp-sd.html

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PWSCF + PHONON
Plane-wave pseudopotential DFT codes that include
response function features have been developed by Stefano Baroni and
co-workers, and lately by A. Dal Corso (the latter version uses
ultra-soft pseudopotentials, and is paralelized). These codes
are based on SCF algorithms. They are available under the GNU GPL licence.
http://www.pwscf.org

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CASTEP
http://www.cse.clrc.ac.uk/Activity/UKCP
http://www.tcm.phy.cam.ac.uk/castep
http://www.accelrys.com/cerius2/castep.html

http://cmt.dur.ac.uk/sjc/castep.html   (Prof. Stewart Clark)
According to that site, the CASTEP Developers' Group has
rewritten CASTEP from scratch
in FORTRAN 90. The design is highly modular and makes extensive use
of many object-oriented ideas.

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CRYSTAL
http://www.chimifm.unito.it/teorica/crystal/crystal.html
http://www.cse.clrc.ac.uk/Activity/CRYSTAL/
http://www.tcm.phy.cam.ac.uk/~mdt26/crystal.html
To purchase it :
http://www.chimifm.unito.it/teorica/crystal/purchasing.html

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DMol3 : DFT LCAO method
(More general pages would be needed)
http://www.accelrys.com/cerius2/dmol3.html
http://people.web.psi.ch/delley/dmol3.html

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WIEN
http://www.tuwien.ac.at/theochem/wien97
http://www.tuwien.ac.at/theochem/wien97/request.html
The manuals (ps, PDF and HTML) version are available at
http://www.tuwien.ac.at/theochem/wien97/wien97.10
that you can reach by following the link in the page
http://www.tuwien.ac.at/theochem/wien97/updates.html

the latest package, "WIEN2k"
http://www.wien2k.at/
The program package WIEN2k allows to perform electronic structure
calculations of solids using density functional theory (DFT).
It is based on the full-potential (linearized) augmented plane-wave
((L)APW) + local orbitals (lo) method, one among the most accurate
schemes for band structure calculations. In DFT the local (spin) density
approximation (LDA) or the improved version of the generalized gradient
approximation (GGA) can be used. WIEN2k is an all-electron scheme
including relativistic effects and has many features.

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Tomas Arias (Cornell) and his group
have a DFT code called "DFT++" that has some special code
constructs to make it (supposedly) easy to code new physics
using modules (http://dft.physics.cornell.edu/)
This software is free for distribution and use in the academic community.
See also
S. Ismail-Beigi and T.A. Arias
Comp. Phys. Comm. 128, 1 (2000).

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A publicly available FFT package can be found in http://www.fftw.org .
They claim to have the better speed (on average) of all publicly
available packages.

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The Projector Augmented Wave method (PAW) of P. Bloechl
has been implemented by different groups. Bloechl's code
main page is http://www.pt.tu-clausthal.de/~ptpb .

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PARATEC (PARAllel Total Energy Code)
http://www.nersc.gov/research/SCG/Andrew/
"Material Science Total Energy Planewave Pseudopotential Code"
It seems freely available, if the author is contacted via e-mail.
Manual:
http://www.nersc.gov/research/SCG/Andrew/man4/man4.html
The origin of the code is Prof. S. Louie's lab.
http://tiger.berkeley.edu/pfrommer/index.html
See also,
http://civet.berkeley.edu/paratec/ (Paratec 5.00.djr.10 Documentation)

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The Stuttgart TB-LMTO-ASA program by O. Jepsen and O.K. Andersen
http://www.mpi-stuttgart.mpg.de/andersen/LMTODOC/LMTODOC.html
For the availability, follow the link "Section XII":
http://www.mpi-stuttgart.mpg.de/andersen/LMTODOC/node180.html#license

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ATOMPAW and PWPAW

A Projector Augmented Wave (PAW) code for electronic structure calculations,
Part I: atompaw for generating atom-centered functions
A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews
Computer Physics Communications 135, 329-347 (2001)
PartII: pwpaw for periodic solids in a plane wave basis.
A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews
Computer Physics Communications 135, 348-376 (2001)

http://www.wfu.edu/~natalie/papers/pwpaw/man.html

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"Real Space Code" by Dr. Wenchang Lu
http://nemo.physics.ncsu.edu/software/MGDFT-QMD/index.html
(This site is traced from Prof. Friedhelm Bechstedt site:
 http://www.ifto-jena.de/en/forsch.shtml )

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EStCoMPP (http://iffwww.iff.kfa-juelich.de/icp/) and some tools
developped by Dr. S. Blu"gel and Prof. Dr. K. Schroeder.
(still under construction)

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A real space - TDDFT code is distributed
by Prof. Chelikowsky at Univ. of Minnesota.
	http://jrc.cems.umn.edu/codes.htm

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Prof. Kuebler (Techniche Universitaet Darmstadt)
open his ASW code :
http://www.fkp.physik.tu-darmstadt.de/Kuebler/ASW_new.html

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Octopus : a real-time TDDFT code (A. Rubio's group)
http://www.tddft.org/programs/octopus/

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Fireball : DFT code using localised orbitals, by O. Sankey's group
http://www.hec.utah.edu/fireball

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Munich SPRKKR band structure program package
 http://olymp.cup.uni-muenchen.de/ak/ebert/SPRKKR

Systems: Arbitrary ordered/disordered three dimensionally periodic systems,
 Surfaces in cluster or slab approximation

Calculation Modes include Spin-polarised, Scalar- and Fully relativistic
 Non-collinear spin configurations

Electronic Properties include : SCF-potential,Dispersion relation,
 Bloch spectral Function, Density of states

Ground State Properties include: Spin- and Orbital Moments,
 Hyperfine Fields, Magnetic Form Factors

Response Functions include: Spin- and orbital susceptibility,
 Knight-shift, Field-induced MCXD, Residual Resistivity of Alloys

Spectroscopic Properties including magnetic dichroism,
 Valence Band Photoemission, Core level Photoemission
 non-relativistic Appearance Potential Spectroscopy,
 non-relativistic Auger Electron Spectroscopy,
 fully relativistic Auger Electron Spectroscopy,
 X-ray absorption, X-ray emission, X-ray magneto-Optics
 X-ray scattering, Magnetic Compton scattering

And a graphical user interface for the band structure calculations "xband"
 http://olymp.phys.chemie.uni-muenchen.de/ak/ebert/xband.html

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Conquest: an O(N) density functional code by D. Bowler and Prof. Gillan
 http://www.cmmp.ucl.ac.uk/~conquest

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DensEl: an O(N) tight binding code
 http://www.cmmp.ucl.ac.uk/~drb/DensEl.html
ParaDens: A Parallel O(N) tight binding code
 http://www.cmmp.ucl.ac.uk/~drb/ParaDens.html

Both updated/maintained by Dr. David Bowler

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FLEUR
FLAPW-code
http://www.flapw.de

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David Vanderbilt's USPP generator code
http://www.physics.rutgers.edu/~dhv/uspp

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CPMD : CPMD Consortium Page
http://www.cpmd.org/

The CPMD consortium is a virtual organization that comprise
all the users and developers of the CPMD code around the world.
The organization is coordinated by Prof. Michele Parrinello
(Director of the Swiss Center of Scientific Computations and
Professor at the ETH Zuerich) and Dr. Wanda Andreoni
(Manager of the Computational Material Science Group at
 IBM Zurich Research Laboratory).
CPMD is copyrighted by IBM Corp and MPI Stuttgart.
CPMD (v.3.5.x) is now is distributed free of charge to
non-profit organizations, under the licence agreement
(http://www.cpmd.org/down.html).

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First principles Molecular Dynamics code (CP) and Pseudopotential
Generation kit by Prof. Jorge Kohanoff (Queen's University Belfast)
http://titus.phy.qub.ac.uk/group/Jorge/Elect_struc/

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PEtot code
http://www.nersc.gov/%7Elinwang/PEtot/PEtot.html

From the WEB page:
"PEtot stands for parallel total Energy (Etot). It is a parallel plane
wave pseudopotential program for atomistic total energy calculation based
on density functional theory. It is designed for large system simulations
to be run on large parallel computers like Cray T3E and IBM SP machines at
NERSC. It is developed under U.S. Department of Energy fundings and it is a
freely distributed public source code. It has a GNU license, which means
that you can use it and change it for noncommercial purposes..."

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SIESTA
http://www.uam.es/departamentos/ciencias/fismateriac/siesta
LCAO pseudopotential DFT code for large systems, has linear scaling capabilities

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DeCAFT
http://physik.uni-graz.at/~kde/decaft.html
Plane Wave pseudopotential code with response function and many
other capabilities

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CASINO
http://www.tcm.phy.cam.ac.uk/~mdt26/casino.html
Quantum Monte Carlo code

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FPLO: Full-potential local-orbital minimum-basis band-structure scheme
http://www.ifw-dresden.de/agtheo/FPLO/
(see also: http://www.ifw-dresden.de/)

From the WEB page:
The FPLO package is a full-potential local-orbital minimum-basis code
to solve the Kohn-Sham equations on a regular lattice using the local
spin density approximation (LSDA). The situation of a chemically
disordered structure is covered by a CPA solver, relativistic effects
can be treated in a related 4-component code, and the LSDA+U formalism
is implemented...

lecture notes: http://www.ifw-dresden.de/agtheo/FPLO/lectures.htm

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ADF package (commercial product):
http://www.scm.com/

The periodic structure program "BAND".
(http://www.scm.com/Products/BandInfo.html)
From the WEB page,

    * BAND is a first-principles periodic structure program for the study
      of bulk crystals, polymers, as well as surfaces.
    * It performs electronic structure calculations based on Density
      Functional Theory.
    * It uses numerical and Slater atomic orbitals.
    * BAND avoids pseudo-potential approximations.
    * BAND is often used in heterogeneous catalysis studies.
    * BAND provides densities-of-states (total, partial, population)
      analyses.
    * It can provide the Potential Energy Surface (PES) of, for instance,
      a chemisorption system or a chemical reaction at a metal surface
      (see figures).
    * BAND offers a variety of density functionals.
    * It enables both spin-restricted or spin-unrestricted calculations.
    * It provides an analysis of the "bonding" (cohesive) energy in
      conceptually useful components.
    * BAND calculates Mulliken-type population analyses and the charge
      density Fourier analysis (form factors).
    * A fragment analysis feature is available for decomposition of
      Density-of-States data in terms of the molecular orbitals of
      (molecular) fragments.
    * BAND uses the same relativistic methods (ZORA and spin-orbit) as ADF
      and is well suited to treat heavy nuclei.
    * A time-dependent DFT implementation will enable the accurate
      calculation of frequency-dependent dielectric functions.

For reviews/papers/dissertations related to ADF, follow
http://www.scm.com/Doc/publist.html

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OPIUM : the Optimized Pseudopotential Interface/Unification Module
(Prof. Rappe Group)
Ab initio pseudopotential packages that are currently supported by OPIUM
output formats.

	Format  Package
	*.fhi   ABINIT
	*.ncpp  PWSCF
	*.cpi   FHI98md
	*.upf   Spinor
	*.pwf   BH

http://opium.sourceforge.net/

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Electronic-structure codes distributed by DEMOCRITOS :

From the WEB page (http://www.democritos.it/scientific.php) :

"All codes are based on Density-Functional Theory and use a plane-wave
basis sets with pseudopotentials. All codes are released under the terms
of GNU GPL."

 * PWscf package: electronic structure, structural optimization,
   molecular dynamics, vibrational and dielectric properties.
   Developed by S. Baroni, S. de Gironcoli, A. Dal Corso (SISSA, Trieste),
   P. Giannozzi (Scuola Normale, Pisa) and others.
   See http://www.pwscf.org for more information and downloads.

 * CP code: Car-Parrinello variable-cell molecular dynamics.
   Developed by A. Pasquarello (IRRMA, Lausanne), K. Laasonen (Oulu),
   A. Trave (UCBerkeley), R. Car (Princeton), P. Giannozzi and others.
   Based on the original code written by R. Car and A. Pasquarello.
   Download CP (initial public release)

 * FPMD code: Car-Parrinello variable-cell molecular dynamics.
   Developed by C. Cavazzoni (CINECA, Bologna), S. Scandolo (ICTP, Trieste),
   G. Chiarotti (SISSA, Trieste), P. Focher, G. Ballabio and others.
   Based on the original code written by R. Car and A. Pasquarello.
   Download FPMD (initial public release)

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 Dr.Taisuke Ozaki's open-source codes (http://staff.aist.go.jp/t-ozaki/)

 * ADPACK (Atomic Density functional program PACKage)
   GNU-GPL code for atomic density functional calculations
   (http://staff.aist.go.jp/t-ozaki/adpack/adpack.html)

 * OpenMX (Open source package for Material eXplorer)
   GNU-GPL code for O(N) density functional calculations of molecules and bulks
   (http://staff.aist.go.jp/t-ozaki/openmx/openmx.html)

 * B-BOP (a program package for Block Bond-Order Potential method)
   GNU-GPL code for O(N) semiempirical tight-binding calculations
   (http://staff.aist.go.jp/t-ozaki/b-bop/b-bop.html)
   OpenMX Forum OpenMX Forum

 * Forum for discussion of technical issues on OpenMX and ADPACK
   (http://www.openmx-square.org/forum/patio.cgi)
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