The Knowledge Led Master Code
Welcome to the homepage for our latest software - KLMC.
KLMC, or more specifically the Knowledge Led Master Code, was created with the desire to: automate many tasks traditionally performed by the user of a range of third party codes (listed below in the right hand column); enable a multistage approach where the KLMC code learns on the fly and refines input files that are submitted for new calculations - hence the name knowledge led; and be able to exploit massively parallel computer platforms for a more general set of applications that may require statistical sampling. The KLMC code is witten in Fortran90 and uses MPI to simultaneously exploit more than one processor.
Applications include: (a) Simple task farming (screening structures from the database through a third party code); (b) Structure prediction of nano-sized clusters in vacuum or on a surface; structure prediction of bulk phases; and structure prediction of surface reconstructions - using a range of global optimisation techniques based on basin hopping and genetic algorithms; And (c) statistical sampling of solid solutions or multiple point defects in a crystalline solid.
Publication of work using KLMC:
Knowledge Led Master Code Search for Atomic and Electronic Structures of LaF3 Nanoclusters on Hybrid Rigid Ion - Shell Model - DFT Landscapes, Scott M. Woodley, J. Phys. Chem. C, 2013, 117 (45), pp 24003-24014, DOI: 10.1021/jp406854j
Structure Prediction of Nanoclusters; a Direct or a Pre-screened Search on the DFT Energy Landscape? Matthew R. Farrow, Yee Chow and Scott M. Woodley, Phys. Chem. Chem. Phys., 2014, 16 (39), pp 21119-21134, DOI: 10.1039/c4cp01825g
Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces, Daniel E. E. Deacon-Smith, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol and Scott M. Woodley, Adv. Mater., 2014, 26 (42), pp 7252-7256, DOI:10.1002/adma.201401858
From monomer to monolayer: a global optimisation study of (ZnO)n nanoclusters on the Ag surface, Ilker Demiroglu, Scott M. Woodley, Alexey A. Sokol, Stefan T. Bromley, Nanaoscale, 2014, 6 (24), pp 14754-14765, DOI: 10.1063/1.4820415
We are grateful for EPSRC support: (EP/I03014X) over two years during which we were able to develop the parallel capabilities of KLMC; (EP/F067496) over five years during which we gained access to HECToR - UK's national high performance computer facilities - via our membership of the Materials Chemistry Consortium. We also acknowledge the use of local HPC facilities - namely, Legion - which is provided by UCL.
Other Publications Acknowledging EP/I03014X:
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework, Daniel Berger, Andrew J. Logsdail, Harald Oberhofer, Matthew R. Farrow, C. Richard A. Catlow, Paul Sherwood, Alexey A. Sokol, Volker Blum and Karsten Reuter, J. Chem. Phys., 2014, 141, 024105, DOI:10.1063/1.4885816
Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3, Ning Jiang, Scott M. Woodley, C. Richard A. Catlow, X. Zhang, J. Mater. Chem. C, 2015, 3 (18), pp 4787-4793, DOI: 10.1039/c4tc02759k