a brief history of castep - tcm group · a brief history of castep. what is castep? •materials...
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Dr Matthew Segall – Optibrium Limited (TCM 1994-2003)
A Brief History of CASTEP
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What is CASTEP?
• Materials modelling code
− Density Functional Theory
− Plane wave pseudopotentials
• Extensive capabilities for simulation of
− Energetics
− Structure at an atomic level
− Vibrational properties
− Electronic response
− Spectroscopy
• www.castep.org
CAmbridge
Serial
Total
Energy
Package
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Example Applications of CASTEP
Dissociative chemisorption of
chlorine molecule on the (111)
surface of silicon.
Ab initio molecular dynamics
simulation
De Vita et al. Phys. Rev. Lett. 71(8) p. 1276
(1993)
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Example Applications of CASTEP
Two-phase path integral
molecular dynamics simulation
of the melting of hydrogen
under high pressure.
Chen et al. Nature Comms. 4 Article No. 2064
(2013)
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Example Applications of CASTEP
Graphene grain boundary structure
between armchair and zigzag
regions. The red transparent region
marks the interface between the two
grains, forming a continuous chain of
pentagons and heptagons in the
otherwise pristine graphene.
Produced with the Ab initio Random
Structure Searching (AIRSS) code
and CASTEP.
Schusteritsch and Pickard, Physical Review B,
90(3), Article No. 035424 (2014)
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Example Applications of CASTEP
The catalytic centre of
Cytochrome P450 drug-
metabolising enzymes.
Segall et al. Xenobiotica 28(1) pp. 15-19 (1998)
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The Development of CASTEPThe early years
1985
• Mike begins work on a Car-Parrinello code while in John Joannopoulos’s group
at MIT
1986
• Mike returns to Cambridge
1988
• The, as yet unnamed, code becomes a CCP9 Flagship Project
1985 20201990 1995 2000 2005 2010 2015
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The Development of CASTEPFirst release
1990
• First release at a CCP9 Summer School
• CASTEP gets its name in a meeting involving Mike, Richard Needs, Karel
Kunc and Volker Heine
• A new branch, CETEP, is created by Lyndon Clark at EPCC to parallelise
the code
1985 20201990 1995 2000 2005 2010 2015
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The Development of CASTEPCommercialisation
1994
• CASTEP is licensed to Molecular Simulations Inc. (MSI)
• Over the years, MSI became Accelrys and then Dassault Systemes (Biovia)
1985 20201990 1995 2000 2005 2010 2015
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The Development of CASTEPThe genesis of ‘New CASTEP’
1999
• A group of CASTEP users and developers gather in London to discuss the
future of the code
− Stewart Clark, Phil Hasnip, Phil Lindan, Chris Pickard, Matt Probert, Matt Segall
• We agree to begin work on the specification of a new plane wave,
pseudopotential code, ‘NewTEP’
1985 20201990 1995 2000 2005 2010 2015
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NewTEP Specification
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The Development of CASTEPNew CASTEP
2000
• Implementation begins
• CASTEP Developers Group (CDG) formed
− Keith Refson joins the group
• Agreement reached with MSI to develop ‘New CASTEP’
2001
• First ‘working’ version completed
• First CASTEP workshop held
1985 20201990 1995 2000 2005 2010 2015
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Another Achievement Along the Way
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The Development of CASTEPNew CASTEP
2002
• First commercial release of New CASTEP
2002 – 2019
• Many new capabilities added…
− Phonon linear response and finite difference, electric field responses, NMR, EPR/ESR, Wannier functions, non-local/hybrid XC functionals, non-colinear spins, non-linear optics…
• Numerous CASTEP workshops and code fests
• Jonathan Yates joins the CDG
A
a
1985 20201990 1995 2000 2005 2010 2015
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The CDG in Action…
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The CDG in Action…
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The Development of CASTEPNew CASTEP
2002
• First commercial release of New CASTEP
2002 – 2019
• Many new capabilities added…
− Phonon linear response and finite difference, electric field responses, NMR, EPR/ESR, Wannier functions, non-local/hybrid XC functionals, non-colinear spins…
• Numerous CASTEP workshops and code fests
• Jonathan Yates joins the CDG
2019
• Renewed agreement with Dassault Systemes to distribute CASTEP
1985 20201990 1995 2000 2005 2010 2015
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CASTEP is Free for Academic Use
• As a consequence of the new distribution agreement with Dassault
Systemes, CASTEP is now available free of charge for academic use
• Under this new license CASTEP has already been distributed to
73 academic groups in 27 countries on all continents (except Antarctica)
• For more information, please contact Dominik Jochym
• An automated process for license application and download is being
prepared
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The Principles of CASTEP
• Robustness
− It should ‘just work’ for any physically reasonable input
• Consistency
− All code paths should work to the extent supported by theory
• Accuracy
− The default parameters should give an accurate result
• Efficiency/Speed
− Highly optimised, excellent parallel efficiency and soon GPU support
• Developability
− Well-documented, high-quality code
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CASTEP’s Impact
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Google Scholar: J. Phy. Cond. Matt. 14(11) p. 2717 (2002) and Zeitschrift fuer Kristallographie 220(5-6) p. 567 (2005)
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Programming vs Software Engineering
Programming
• Individual pursuit
• Works for my application
• May fail with unexpected input
• Works now
Software Engineering
• Coordination among a group
• Robust for general application
− Testing
• Gracefully handles exceptions
• Maintainable in the long term
− Built with future development in mind
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Acknowledgements
• Mike Payne
• The CASTEP Developers Group
− Stewart Clark
− Phil Hasnip
− Chris Pickard
− Matt Probert
− Keith Refson
− Jonathan Yates
• The many other contributors to CASTEP over the decades
− Sorry there isn’t room to name you all!
UKCP