A platform for research: civil engineering, architecture and urbanism
A platform for research: civil engineering, architecture and urbanism
eCSE10-10: Enhancing long-range dispersion interaction functionality of CASTEP
In the eCSE application, there were several main goals presented which will be used as the main section headings as they cover a range of improvements in different areas. The initial goal was to rewrite the old SEDC module[1] which relied heavily on the use of module level variables and was quite dicult to follow. We combined this with the initial work from a previous eCSE project to implement the Ewald summation method and this was completed. This has already been merged with the main CASTEP codebase and will be a key feature in the next CASTEP release which is due in November. The 2nd goal was to increase the modularity of the code and in general make it easier to implement new functionality. This was demonstrated by adding the D3/D4 library from Grimme et al[2]. The inclusion of this functionality is controlled by a compile flag in the CASTEP Makefile and can be activated in the academic release of CASTEP. The 3rd goal was to include the effects of variations in the Hirshfeld derivatives in some of the schemes but the effect of these has been found to be small and instead the work focused on improvements to the eciency of the pairwise schemes. This has been completed and merged into the main CASTEP codebase. The final goals were centred around improving the eciency of the many-body dis- persion method and to implement analytic forces. Initially, we had thought to optimise the parallel matrix diagonalise, but a recent development of a reciprocal-space version of the MBD algorithm was formulated and this was implemented instead because the ex- pected parallel gains were much larger. This has been integrated into the next CASTEP release. [1] Erik R. McNellis, J ̈org Meyer, and Karsten Reuter. Azobenzene at coinage metal surfaces: Role of dispersive Van der Waals interactions. Physical Review B, 80(20), Nov 2009. [2] Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT- d) for the 94 elements H-Pu. The Journal of Chemical Physics, 132(15):154104, Apr 2010.
eCSE10-10: Enhancing long-range dispersion interaction functionality of CASTEP
In the eCSE application, there were several main goals presented which will be used as the main section headings as they cover a range of improvements in different areas. The initial goal was to rewrite the old SEDC module[1] which relied heavily on the use of module level variables and was quite dicult to follow. We combined this with the initial work from a previous eCSE project to implement the Ewald summation method and this was completed. This has already been merged with the main CASTEP codebase and will be a key feature in the next CASTEP release which is due in November. The 2nd goal was to increase the modularity of the code and in general make it easier to implement new functionality. This was demonstrated by adding the D3/D4 library from Grimme et al[2]. The inclusion of this functionality is controlled by a compile flag in the CASTEP Makefile and can be activated in the academic release of CASTEP. The 3rd goal was to include the effects of variations in the Hirshfeld derivatives in some of the schemes but the effect of these has been found to be small and instead the work focused on improvements to the eciency of the pairwise schemes. This has been completed and merged into the main CASTEP codebase. The final goals were centred around improving the eciency of the many-body dis- persion method and to implement analytic forces. Initially, we had thought to optimise the parallel matrix diagonalise, but a recent development of a reciprocal-space version of the MBD algorithm was formulated and this was implemented instead because the ex- pected parallel gains were much larger. This has been integrated into the next CASTEP release. [1] Erik R. McNellis, J ̈org Meyer, and Karsten Reuter. Azobenzene at coinage metal surfaces: Role of dispersive Van der Waals interactions. Physical Review B, 80(20), Nov 2009. [2] Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT- d) for the 94 elements H-Pu. The Journal of Chemical Physics, 132(15):154104, Apr 2010.
eCSE10-10: Enhancing long-range dispersion interaction functionality of CASTEP
Byrne, Peter J. P. (author) / Jochym, Dominik B. (author) / Geatches, Dawn L. (author) / Probert, Matt I. J. (author) / Hasnip, Phil J. (author) / Rosbottom, Ian (author) / Reilly, Anthony M. (author)
2018-08-01
oai:zenodo.org:1326298
Paper
Electronic Resource
English
DDC:
710
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