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CCP3 Software Library
The CCP3 software library contains a variety of packages for
the calculation of surface properties and
the analysis of surface science experiments. CCP3 is actively
involved in negotiating access to new codes from leading research
groups around the world, and hence the library is constantly
expanding. Users should also check the
SRRTNet Program Library
The following codes are currently available. They are all supported
by CCP3 and are freely available to UK academic groups. To obtain
copies of these codes, including full documentation, e-mail your
request to ccp3@dl.ac.uk
Codes for Analysis of Experimental Data
 EXAFS Data
The new DL_EXCURV package is now availble. The code
supports single and multiple scattering analysis of EXAFS
data and has been developed as the CCP3 Flagship Project.
Full details are available here.
The code is fully integrated to the DLV package.
Low Energy Electron Diffraction
DL-LEED Full dynamic LEED analysis. New codes developed in Fortran 90.
Beta-test version now available.
DL-ATLEED; Analysis of LEED I-V data using the tensor LEED
method. Symmetrised versions developed by Michel
Van Hove, LBL, Berkeley, California are also available. (Approximations
made are MTO, tensor LEED)
Surface X-Ray Diffraction
ROD; Analysis of surface X-ray diffraction data. Code developed
by Elias Vlieg of the University of Nijmegen
Photoelectron Diffraction
MSCD; Analysis of scanned energy or scanned angle photoelectron
diffraction data. Code developed by Michel Van Hove, LBL, Berkeley,
California
PAD;Analysis of photoelectron and auger electron diffraction
via the use of full multiple scattering cluster calculations. Codes
developed by Dilano Saldin's group at the University of Milwaukee, Wisonsin
Holographic Inversion; Codes for the analysis of photoelectron
and x-ray diffraction data via holographic inversion. Codes
developed by Michel Van Hove, LBL, Berkeley,
California
X-ray Adsorption
DL-XANES; Analysis of XANES spectra.(Approximations
made are LDA, MTO)
FEFF; Multiple scattering calculations of XAFS and XANES spectra. These codes
have been developed at the University of Washington by J. J. Rehr and
colleagues and are available under licence from the University of Washington
Office of Technology Transfer for a nominal fee to academic users.
FDMNES
XANES-DAFS simulation program from Yves Joly's group at the CNRS, Grenoble
Photoemission
PHOTON; Analayis of XPS data. A new updated version of
Photon is due for release in June 2000. (Approximations are LDA, MTO)
Phase Shifts
DL_PHASE; Many of the above codes require phase shifts
as input. This code (based on Desclaux's relativistic atomic code) will
generate phase shifts for the above application packages.
Basic Electronic Structure
The ab initio calculation of surface properties has added greatly to our
understanding of surface phenomena and our ability to analyse complex
experimental data.
CRYSTALThe crystal package performs ab initio calculations of
the ground state energy, electronic wave functions and properties of periodic
systems. Hartree Fock or DFT calculations can be performed. The package uses
local Gaussian basis functions and has been applied to a wide range of materials.
Further information is available on the CRYSTAL
homepage.
CRYSTAL06 is now available online.
The new version is fully supported by the new DLV v3.0
CASTEPCCP3 users interested in performing ab initio calculations of surface
properties may also be interested in the CASTEP program which has been successfully applied
to a huge range of problems and is available free to UK academic groups from
UKCP
Visualization and Interfacing
The Daresbury Laboratory Visualise (DLV) is being developed
to enable users to display and edit structures periodic
in both 2 (surfaces) and 3 (crystals) dimensions. It will
also provide a robust and easy to use interface to all the codes
within the CCP3 library. More information is available at the
DLV home page.
v3.0 of DLV
is now available and provides an interface to
CRYSTAL06
Other Sources of Software
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