常用量化软件

Other_codes

The ABINIT package : list of other codes.

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

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

Copyright (C) 1998-2008 ABINIT group(MM,XG,DCA,AOganov)
This file is distributed under the terms ofthe
GNU General Public License, see~ABINIT/Infos/copyright
or .
For the initials of contributors, see~ABINIT/Infos/contributors .

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

JEEP
Freeware, advertised in June 1997, writtenby F. Gygi (Lausanne)in C,
based on the Car-Parrinello technique,sequential
();

NB: the above URL for JEEP is obsolete,because F. Gygi moved
to LawrenceLivemore National Laboratory
().

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FHI96MD
Freeware, fromthe Fritz-Haber-Institut der Max-Planck-Gesellshaft

written in F77,based on the Car-Parrinello technique,

parallelized

();

FHI98MD is the latest version, now freelyavailable :
( )

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SFHIngX ()
The ab-initio Simulation package of theFritz-Haber-Institute/junior group
called SFHIngX.

Features():
A graphical user interface for SFHIngX,PHInaX, appears under developent:


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DoD-Planewave
Freeware, from USA Department of Defense,David Singh,
emphasizing parallel implementation onmultiple processors
([/url]);

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The tutorial version of a Car-Parrinellocode
Freeware
()

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ACRES (Adaptive Coordinate Real-spaceElectronic Structure) method
Freeware, developped by T. Kaxiras andco-workers, see :







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CP2K
~abs/cp2k/index.html


This project is led by co-workers of Prof. Parrinello (Dr. J. Hutter etal.).

Regarding the description about "CP2K", please visit the belowURL:

~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
( )
"Introduction to Ab Initio MolecularDynamics" might be interesting ...
( )

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LmtART
S.Savrasov's LMTO response-function code
~savrasov/Programs/index_lmtart.htm
"The program LmtART is animplementation of full-potential

linear-muffin-tin-orbital method forelectronic-structure

calculations. It is designed to performband
structure, total energy

andforce
calculations within the methods ofdensity 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 andmulti-panel technique.
(iii) Total energy and force calculationsfor determining the

equillibrium structure and phonons.

(iv) LDA+U method for strongly correlatedsystems.
(v) Spin-orbit coupling for heavy elements.
(vi) Finite temperatures
(vii) Full three dimensional treatment ofmagnetization 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 potentialand tight-binding

only regimes, with spin polarization, spin-orbit coupling, LDA+Uincluded.

(properly functioning when connected to MStudio.)

The bulk of the program has
been developed at the Max-Planck Institutefor Solid State Research
in Stuttgart, Germany. TheDMFT 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 downloadedfrom this site. Refer to
specific license agreement and copyrightnotice when using the LmtART code."

The following URL provides generaldescription and a manual (PDF) for LmtART.


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VASP
vasp/

The code VASP, based on the SCF algorithm,ultra-soft pseudopotentials,
written in F90 and parallelized using MPIhas very nice features. It
is not a freeware, but might be shared inthe framework of a
collaborative project().
It has also no response function features.
It seems that "VASP for Windows9X/NT/2k" is now a commercial product.

The following WEB page might be interested ...

materialsdesign.com/ ("Materials Design")

materialsdesign.com/Pages/VASP.htm (VASP page)

materialsdesign.com/Pages/MedeA%20description.htm (General info)

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

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PWSCF + PHONON
Plane-wave pseudopotential DFT codes thatinclude
response function features have beendeveloped by Stefano Baroni and
co-workers, and lately by A. Dal Corso (thelatter version uses
ultra-soft pseudopotentials, and isparalelized). These codes
are based on SCF algorithms. They areavailable under the GNU GPL licence.
pwscf.org

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


(Prof. Stewart Clark)
According to that site, the CASTEPDevelopers' Group has
rewritten CASTEP from scratch
in FORTRAN 90. The design is highly modularand makes extensive use
of many object-oriented ideas.

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

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DMol3 : DFT LCAO method
(More general pages would be needed)
accelrys.com/cerius2/dmol3.html


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WIEN
tuwien.ac.at/theochem/wien97
tuwien.ac.at/theochem/wien97/request.html
The manuals (ps, PDF and HTML) version areavailable at
tuwien.ac.at/theochem/wien97/wien97.10
that you can reach by following the link inthe page
tuwien.ac.at/theochem/wien97/updates.html

the latest package, "WIEN2k"
wien2k.at/
The program package WIEN2k allows toperform electronic structure
calculations of solids using densityfunctional theory (DFT).
It is based on the full-potential(linearized) augmented plane-wave
((L)APW) + local orbitals (lo) method, oneamong the most accurate
schemes for band structure calculations. InDFT the local (spin) density
approximation (LDA) or the improved versionof the generalized gradient
approximation (GGA) can be used. WIEN2k isan all-electron scheme
including relativistic effects and has manyfeatures.

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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 tocode new physics
using modules()
This software is free for distribution anduse 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 befound in .
They claim to have the better speed (onaverage) 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 .

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PARATEC (PARAllel Total Energy Code)
nersc.gov/research/SCG/Andrew/

"Material Science Total EnergyPlanewave Pseudopotential Code"
It seems freely available, if the author iscontacted via e-mail.
Manual:
nersc.gov/research/SCG/Andrew/man4/man4.html
The origin of the code is Prof. S. Louie'slab.

See also,
(Paratec5.00.djr.10 Documentation)

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

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ATOMPAW and PWPAW

A Projector Augmented Wave (PAW) code forelectronic structure calculations,
Part I: atompaw for generatingatom-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 aplane wave basis.
A. R. Tackett, N. A. W. Holzwarth, and G.E. Matthews
Computer Physics Communications 135,348-376 (2001)

wfu.edu/~natalie/papers/pwpaw/man.html

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"Real Space Code" by Dr. WenchangLu

(This site is traced from Prof. FriedhelmBechstedt site:

ifto-jena.de/en/forsch.shtml )

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EStCoMPP() 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.



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

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

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Fireball : DFT code using localisedorbitals, by O. Sankey's group
hec.utah.edu/fireball

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Munich SPRKKR band structure programpackage

http://olymp.cup.uni-muenchen.de/ak/ebert/SPRKKR

Systems: Arbitrary ordered/disordered threedimensionally 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- andOrbital Moments,

Hyperfine Fields, Magnetic Form Factors

Response Functions include: Spin- andorbital susceptibility,

Knight-shift, Field-induced MCXD, ResidualResistivity of Alloys

Spectroscopic Properties including magneticdichroism,

Valence Band Photoemission, Core levelPhotoemission

non-relativistic Appearance PotentialSpectroscopy,

non-relativistic Auger Electron Spectroscopy,

fully relativistic Auger Electron Spectroscopy,

X-ray absorption, X-ray emission, X-raymagneto-Optics

X-ray scattering, Magnetic Compton scattering

And a graphical user interface for the bandstructure calculations "xband"




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Conquest: an O(N) density functional codeby D. Bowler and Prof. Gillan

cmmp.ucl.ac.uk/~conquest

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DensEl: an O(N) tight binding code

cmmp.ucl.ac.uk/~drb/DensEl.html
ParaDens: A Parallel O(N) tight bindingcode

cmmp.ucl.ac.uk/~drb/ParaDens.html


Both updated/maintained by Dr. David Bowler

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FLEUR
FLAPW-code
flapw.de

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

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CPMD : CPMD Consortium Page
cpmd.org/

The CPMD consortium is a virtualorganization that comprise
all the users and developers of the CPMDcode around the world.
The organization is coordinated by Prof.Michele Parrinello
(Director of the Swiss Center of ScientificComputations and
Professor at the ETH Zuerich) and Dr. WandaAndreoni
(Manager of the Computational MaterialScience Group at

IBMZurich Research Laboratory).
CPMD is copyrighted by IBM Corp and MPIStuttgart.
CPMD (v.3.5.x) is now is distributed freeof charge to
non-profit organizations, under the licenceagreement
().

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First principles Molecular Dynamics code(CP) and Pseudopotential
Generation kit by Prof. Jorge Kohanoff(Queen's University Belfast)


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PEtot code
nersc.gov/%7Elinwang/PEtot/PEtot.html

From the WEB page:
"PEtot stands for parallel totalEnergy (Etot). It is a parallel plane
wave pseudopotential program for atomistictotal energy calculation based
on density functional theory. It isdesigned for large system simulations
to be run on large parallel computers likeCray 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. Ithas a GNU license, which means
that you can use it and change it fornoncommercial purposes..."

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SIESTA
uam.es/departamentos/ciencias/fismateriac/siesta
LCAO pseudopotential DFT code for largesystems, has linear scaling capabilities

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DeCAFT
~kde/decaft.html
Plane Wave pseudopotential code withresponse function and many
other capabilities

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

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

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

lecture notes:

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ADF package (commercial product):
scm.com/

The periodic structure program"BAND".
()
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 toADF, follow
scm.com/Doc/publist.html

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OPIUM : the Optimized PseudopotentialInterface/Unification Module
(Prof. Rappe Group)
Ab initio pseudopotential packages that arecurrently supported by OPIUM
output formats.


Format
Package

*.fhi
ABINIT

*.ncpp
PWSCF

*.cpi
FHI98md

*.upf
Spinor

*.pwf
BH



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Electronic-structure codes distributed byDEMOCRITOS :

From the WEB page() :

"All codes are based onDensity-Functional Theory and use a plane-wave
basis sets with pseudopotentials. All codesare 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 for more information and downloads.


* CPcode: 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()


*ADPACK (Atomic Density functional program PACKage)

GNU-GPL code for atomic density functional calculations

()


*OpenMX (Open source package for Material eXplorer)

GNU-GPL code for O(N) density functional calculations of molecules andbulks

()


*B-BOP (a program package for Block Bond-Order Potential method)

GNU-GPL code for O(N) semiempirical tight-binding calculations

()

OpenMX Forum OpenMX Forum


*Forum for discussion of technical issues on OpenMX and ADPACK

()
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