Pop science

I often find it hard to sink my mind into fiction. Some science books that have helped me calm down at the end of the day:

"The Strangest Man: The Hidden Life of Paul Dirac, Mystic of the Atom" Graham Farmelo. The story of a reclusive boy from Bristol who went on to be England's greatest quantum physicist. Full of detail, charm and sadness.
“The Disappearing Spoon” Sam Kean. Curious facts and stories surrounding the periodic table; told with warmth and charm.
•  “e: The Story of a Number” Eli Maor. The book proves that e is just as interesting as pi (I had even forgotten they were related).
•  “The Same but not the Same” Roald Hoffmann. The role of symmetry (and general philosophising) in Chemistry.
•  “Bad Science” Ben Goldcare. People can believe anything; con-artists can have PhDs.
•  “Big Bang” Simon Singh. Clear, comprehensive, and a joy to read.
•  “Cathedrals of Science” Patrick Coffey. The stories behind the pillars of physical chemistry.
“Surely You’re Joking, Mr. Feynman!” Richard Feynman and Ralph Leighton. As essential for growing up as Catcher in the Rye. Avoid the Matthew Broderick movie, but the recent graphic novel complements the book nicely.
“Chemical Bonding: A Dialogue” Jeremy Burdett. It is beyond pop science, but a stimulating read, in a unique Q&A format, concerning fundamental concepts and applications in quantum chemistry.

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Man of science

There’s not much more to be said beyond the obituary, but some classic quotes from classic papers by the theoretical physicist Marshall Stoneham.

1. The strange magnetism of oxides and carbons (2010). “These ideas need careful work to be fully credible, but imply that simple oxides are far from simple”.
2. Trapping, self-trapping and the polaron family (2007). “If there are really only two electrons, the ground state will be a singlet... if there are only two interesting electrons, the ground state can be a triplet”.
3. Ionicity in solids (1983). “The optimist may even construct quantitative, if empirical, rules involving an ionicity parameter”.
4. Theory of defects in solids (1975). “In principle, all these difficulties can be overcome by currently available methods. It remains to be seen whether this will be done”.
5. The phonon bottleneck in paramagnetic crystals (1965). “Whilst it is possible to find explanations consistent with the results, it is not yet possible to make reliable predictions”.

A final one that’s quite appropriate given the worldwide hysteria over events in Japan: “In the next half century, it is hard to see how demands for electricity can be met without expansions of nuclear fission power stations” from Nuclear fission: the interplay of science and technology (2010).

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Living legend of the local density approximation

The consensus from decades of condensed matter theory research, using a variety of basis sets and independent implementations, is that the local density approximation (LDA) to density functional theory (DFT) underestimates the band gaps of semiconducting or insulating materials. The reason for this is known and well documented [e.g. Sham and Schlüter, 1983].

To some, this is a conspiracy of the highest order:

Comments on "Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, Gap bowing, and effective masses"
Comments on "Efficient Band Gap Prediction for Solids"
Comment on "Band structures and optical spectra of InN polymorphs: Influence of quasiparticle and excitonic effects"
Comment on "Band gap bowing and electron localization of GaXIn1-XN"
Comments on "Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory"

The general message from this series of comments (in high profile journals) is that the LDA is fine as it is - at least in the implementation of Bagayoko, Zhao, and Williams. An explanation for the results can be found in a reply to one of the comments from Furthmüller et al: "Bagayoko et al. used minimal basis sets of atomic-like orbitals... they were able to determine reasonable gaps of semiconductors already within DFT-LDA. We cannot deny the success of this approach; however, in our opinion this success is somehow accidental...  minimal basis sets open gaps between occupied and unoccupied states.” They were too polite to quote Einstein: “Marvelous, what ideas the young people have these days. But I don't believe a word of it.”

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Modeller’s Toolkit 2011

An update on the last minor collection.

1. Eureka! A free cross-platform approach to making scientific discoveries.
2. Google Scholar. For a long time, the benefits were unclear, but with one-click bibtex exports, it is faster and cleaner than Web of Science.
3. Beamer. When the inconsistencies of Powerpoint and the lack of portability of Apple’s Keynote become too much, Beamer applies the robustness of latex to presentations. For  futurists, there is also Prezi.
4. Zotero. After two years of usage, Zotero is still managing (and synching) my references and pdf files to perfection. Another popular choice is Mendeley, but who needs yet another social network.
5. Vesta. Crystal structure visualization and manipulation has never been so fast or beautifull; although, J-ICE is giving them a run for their money.
6. Inkscape. Vector drawings for those Nature and PRL schematics, without the need to sell your lab coat to afford Adobe Illustrator.
7. Gimp. Not the leather clad man, but the bitmap manipulator for making your images publication quality, without the need to empty your grant budget for Photoshop.
8. Chemsketch. When you need to draw some annoyingly obscure organic molecule or make use of orbital templates, the freeware Chemsketch comes in handy.
9. Open Babel. Proof that there are too many files formats in the world of computational chemistry.
10. GeoGebra. Graphing gets a little dull with Excel, Gnuplot and Grace, so I am always keeping an eye out for alternatives. GeoGebra makes algebra and geometry fun - very nice for playing around with model analytical potentials.

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Publication popularity contest?

Science for the Facebook generation: AIP Advances. The American Institute of Physics publish a set of impactful journals directly in my field of interest: Applied Physics Letters, Journal of Chemical Physics and Journal of Applied Physics. Their new Advances journal is taking a bold leap into the unknown:

“AIP Advances is a publication funded via an author-pays model. Authors publishing manuscripts in AIP Advances retain copyright and grant the publisher a license to publish under a Creative Commons agreement. The pre-publication peer review process focuses on whether the manuscript is technically correct and original. Concepts of ‘timeliness’, ‘significance’, or ‘importance’ are evaluated by the community post publication through the implementation of web 2.0 commenting and ranking tools.”

What this seems to suggest is a “light touch” initial peer review and then your manuscript is let out to the wolves that are the public at large. Will the ranking system include a Youtube style “Thumbs Up” or a Facebook style “Like”? It will be interesting to see how formal (and moderated) the comments section will be or if it will descend into highbrow trash talk. Will you be able to revise your manuscript if significant and valid comments or suggestions are made? No doubt, the format will evolve with experience.

I look forward to having some strong results to publish there, something appropriately controversial of course.

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Throw bibimbap, not bombs...

To make sure that airlines don’t go out of business in this tough economic climate, I am just back from a very stimulating week in Seoul, where I visited Seoul National University and Yonsei University.

 At Yonsei, Aloysius Soon has been making a great effort to establish a collaborative network of material theorists, in the same spirit as the TYC in London. I was honoured to speak in their symposium series.

At SNU, I spent time visiting many of the professors in the Department of Physics - in Korea there is a split between fundamental materials research and research applied to topics of interest for industry (Samsung, LG, etc.). At SNU they balance this very well: a number of groups study fundamental issues associated with topological insulators, superconductors, multi-ferrorics, while treating applied issues associated with phase change memory, resistance-switching in oxide-based RAM, and thin-film field effect transistors. Having a grasp of both extremes can be very rewarding academically. I learned a lot from my short stay (with many new project ideas).

It was a stimulating week (filled with many culinary delights that are unique to Korea), to end a stimulating year. Happy winter holidays to all and sundry!

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