TOSCAM (Toolbox for Strongly Correlated Approaches to Molecules), a DMFT implementation for the linear scaling UK softwareONETEP has recently been released. This is both an integration within ONETEP, but with an external open source engine available at toscam.org .
The programme package is described in a couple of recently accepted publications:"
arXiv.org
Journal of Chemical Theory and Computation
Computation Electronic Structure of Condensed Matter
CCP9 is the Collaborative Computational Project for the Study of the Electronic Structure of Condensed Matter.
The field includes the study of metals, semiconductors, magnets, and superconductors from microscopic quantum mechanical calculations. The activities of CCP9 encompass such highly topical areas as magneto-electronics (GMR, CMR, spin-transistors), photonics, nano-technology, high-temperature superconductors and magnetocalorics.
CCP9 provides a network which connects UK research groups in electronic structure, facilitates UK participation in the larger European Psi-k Network and supports a number of cutting edge computational codes. The chairman of CCP9 is Prof. Stewart Clark, University of Durham.
News
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This symposium celebrating the life and work of Professor Mike Payne (ex-Chair of CCP9) on the occasion of his 60th birthday was held at Pembroke College, Cambridge, on the 11th of January 2020. There were 18 invited talks from people who have worked closely with Mike at various stages of his career, covering both the areas of research in which Mike has been active as well as the communities he has supported.
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The results of the recent EPSRC CCP grant call have been announced - the CCP9 proposal has been funded and with the full requested CoSeC allocation.
CCP9 Flagships
Current Highlight
Recent Papers from the CCP9 community
J. Barker, D. Pashov, and J. Jackson , Electronic structure and finite temperature magnetism of yttrium iron garnet, Electronic Structure, 2, 044002 (2020)
Edward B. Linscott, Daniel J. Cole, Nicholas D. M. Hine, Michael C. Payne, and Cedric Weber, ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory . Chem. Theory Comput. 2020 / arXiv:1911.07752
F. Giustino, Electron-phonon interactions from first principles Rev. Mod. Phys. 89, 015003 (2017)
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