CASTEP, 30 Years and More to Come

BIOVIA is pleased to announce the upcoming series of CASTEP webinars:

• Talk 1: Accelerating CASTEP on Modern Computers
• Talk 2: Exchange-Correlation for Band-Structures and Device Properties
• Talk 3: Prediction and Interpretation of Solid State NMR and Spectra Using CASTEP
• Talk 4: Advanced Modeling Features

There is a real sense of history behind this code. The CASTEP project started from the pioneering work of Professor Mike Payne and colleagues in the late 1980s, culminating in the open distribution of the source code to the EU research community in 1992. I was incredibly privileged to be part of the initial academic development in Cambridge to lead CASTEP commercialization by the BIOVIA predecessor, Molecular Simulations (MSI). The code has been rejuvenated a few times over the years, and its present successes are due to decades of hard work by the CASTEP Developers Group, CDG. Various facets of the current CASTEP functionality are presented in the datasheet and on the CDG website.

Those websites clearly show that thirty years since its inception, CASTEP still offers a class-leading combination of functionality and performance. It’s no surprise that scientists worldwide successfully use CASTEP in their research. An approximate count on the BIOVIA references website, shows 16000+ papers that relied on CASTEP results to make predictions, explain observations,  and understand the underlying physical processes. The user base continues to expand now that CDG provides free licenses for the academic use of CASTEP.

The upcoming event will see CDG members discuss the latest developments and share the best practices for using CASTEP. Phil Hasnip, Research Software Engineer Fellow in the Physics Department of the University of York (UK), will open the series of CASTEP webinars. He is an expert in developing and optimizing new methods to solve Kohn-Sham equations efficiently in software. Phil has a keen interest in making scientific software as usable, efficient, and reliable as possible. Phil’s current scientific interests include using CASTEP to model and design thermoelectric materials, to efficiently convert waste heat into electricity. His talk, Accelerating CASTEP on modern computers, will focus on getting the best CASTEP performance for different simulations on various computers, from multicore laptops to high-performance computing facilities. He will start with a brief overview of CASTEP and what it can do, how it works, and how CASTEP can use multiple CPUs and CPU cores to accelerate scientific simulations. The talk will be illustrated with various simulations covering many aspects of CASTEP’s scientific capabilities. Phil will present the recent work to develop CASTEP for future computing architectures, including improved parallel methods and the GPU port.

An important topic in density functional studies of materials is the accuracy of density functional theory (DFT) approximations – we need to know what kind of systematic uncertainty is introduced by DFT, and how to make the best use of the available implementations. This will be the topic of the second webinar, Exchange-correlation for band-structures and device properties, by Professor Stewart Clark from the Physics Department of Durham University (UK). Stewart’s scientific research for many years focused on the implementing and applying of advanced DFT methods to solve problems in semiconductor physics, magnetism, light emission, and quantum computing materials. Stewart will discuss exchange and correlation (XC) in the context of density functional theory. The various types of XC functionals will be described including the local density and generalized gradient approximations, meta-GGAs, hybrid functionals, and DFT+U approximation. Stewart will give examples of their use in CASTEP for accurate description of a number of properties including, e.g., band gap and Schottky barrier. He will also discuss the relative computational cost of different approaches. There is a wide selection of DFT options already available in CASTEP, but there is always more that could be done – so Stewart will also present future XC functionality in CASTEP.

A special place in the CASTEP list of capabilities belongs to its ability to calculate solid-state NMR parameters. Chris Pickard, Jonathan Yates, and Francesco Mauri started this project more than twenty years ago. We are fortunate to have Jonathan Yates, one of the authors of the original GIPAW formalism and implementation, present the next webinar, Prediction and interpretation of solid-state NMR spectra using CASTEP. Professor Jonathan Yates is based at the Department of Materials, University of Oxford. He has a particular interest in developing electronic structure methods to interpret experimental spectroscopy. He is responsible for the NMR and EELS functionality in CASTEP. Solid-state NMR is a powerful experimental probe of atomic-scale structure and dynamics. The ability of CASTEP to predict solid-state NMR parameters from first principles provides materials scientists with a valuable tool for the interpretation of experimental spectra. Indeed, it has been said that it is now hard to publish experimental solid-state NMR results without an accompanying DFT calculation. Jonathan will look at the range of NMR parameters than can be calculated, and provide application examples from such diverse fields as pharmaceutical research and novel materials for energy storage.

Stewart, Phil, and Jonathan will join their efforts for the last webinar in the series. This webinar will cover a variety of advanced features that are relevant to the modeling of certain classes of materials and processes. The primary examples will come from such varied areas as a prediction of vibrational properties and thermodynamics of materials, the best use of various schemes to describe dispersive van der Waals interactions, and non-collinear magnetism applications (e.g., to calculate magnetic anisotropy energy). As with the other webinars, there will be a heavy emphasis on practical advice – how to select the best calculation parameters, and what are the relative merits of various available schemes.

To access any of the CASTEP webinars, please visit our E-Seminar section of our events page.