Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 icon

Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000


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ChemShell – Software for QM/MM Calculations

Developments in QM/MM modelling. The principal activity over the next two years will be:

  • Migrating technology developed within the QUASI project into UK academic codes (March 00).

  • Merging GAMESS-UK and CHARMM to produce an integrated QM/MM program to be made available to CHARMM license holders on the CSAR service and collaborations on applications with CCP1 working groups members (in collaboration with Brooks, NIH, July '99).




An interface has been developed that enables the GAMESS-UK code to be embedded within the CHARMM molecular modelling package providing an ab-initio density functional theory QM/MM capability. The code has been tested on a variety of applications in collaboration with academic groups. The interface will be available in an imminent academic release of CHARMM. The GAMESS-UK part of the interface is distributed within the recent release of the code.


For further details see the article in Annex 3:

Coupled Quantum Mechanical/ Molecular Mechanical Developments



CCP1 Flagship Project

Details to be discussed when the next flagship project is known. Support requirement potentially to include work on ab initio and QM/MM dynamics simulations (a follow-up to the QUASI European project, March '01).


The CCP1 renewal proposal will be submitted in the summer of 2000. CCP1 support staff have been engaged in preparing the flagship proposal that will focus on developing Car-Parrinello methodologies for quantum chemistry applications.


^

CCP2 - Continuum States of Atoms and Molecules





CCP2 currently has a travel grant to support the collaboration. A flagship grant is under consideration to support the development of an efficient 2-dimensional propagator code. The work described below complements the new flagship proposal providing support for longer-term development and exploitation of established projects and technical support for a range of grants in the area of atomic and molecular physics within CCP2’s mandate.


Unfortunately the CCP2 flagship project was not funded; the proposal is currently being modified prior to re-submission.



^

Administrative Support


Working Group Meetings: Minutes of CCP2 Working Group. Organisation of meetings, especially of subgroup concerned with Multiphoton Processes. Travel costs to these meetings are borne by the appropriate grants.


Meetings organised by University of Strathclyde.


Newsletter: responsibility of the RA on the flagship grant (if funded).



^ Web Material: Development and maintenance of CCP2 and (e,2e) sub project web pages.


CCP2 web pages maintained on current version of departmental web on dedicated server.


Conferences/ Workshops: included in flagship grant (if funded).


Visitors’ Programme: included in flagship grant (if funded).


Financial Management: Administration of Travel and Subsistence claims.


^

Applications Development and Support


All the research topics involve collaborations with university groups.
Develop the direct R-Matrix-Floquet approach for treating multiphoton processes.

  • Develop velocity-gauge program to calculate multi-photon ionisation of inert gas atoms. Formalism (April ’99), Implementation in code (July ’99), validation and application to Argon (December ’99).

  • Investigate possible improvements in the propagation scheme. Comparison of R-matrix and logarithmic derivative schemes (August ’99).

  • Investigate complex-energy R-Matrix quasi-energy searching (September ’99).

  • Investigate field-ionisation using intense circularly polarised laser pulses. Requires exploration of modelling of relativistic effects (December ’99).

  • Study molecular multiphoton processes. Explore application of atomic techniques to molecular systems (March ’00).




Completed the first two tasks with the resulting code demonstrated with application to the field ionisation of Argon and Neon by a KrF laser.


For further details see the technical article in Annex 4:

Calculations of Resonance Enhanced Multiphoton Ionization of Argon and Neon.


Significant progress has been made in the third and fourth tasks. Code for the quasi-energy search is about to be tested. The methodology underlying the modelling of relativistic effects is being developed. Once these technical issues have been resolved within the atomic framework then work will move on to a consideration of how to deal with molecules.
Develop methods for describing low-energy electron scattering by ionic solids.

  • Multiple scattering to be implemented (December ’99) and applied to NiO and CoO. Grant proposal to be resubmitted.




A paper summarising progress during the first stage of this project has been submitted for publication. Once accepted the grant proposal addressing the multiple scattering implementation will be resubmitted.



Study positronium formation as an example of an atomic rearrangement process.

  • Examine resonance phenomena in positron collisions with atomic ions in particular He+ (July ’99).

  • Study large pseudo-state close-coupling techniques to explore systems where ionisation occurs (August ’99).

  • Explore time-dependent methods for treating laser-assisted rearrangement processes (March ’00).




The first two tasks have been completed and the work is summarised in the article in Annex 4:

Atomic Rearrangement Collisions.


Work on the final task is being discussed with the community.







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