Conference report: Quantum Monte Carlo in the Apuan Alps IX

I learned from Daniela the barmaid that the old people  were saying it was the worst summer weather in Tuscany since 1915. Surely they weren’t so old that they would actually remember? Well, round here you never know — they might be — and despite the rain, almost a hundred years later forty-six people have gathered in Vallico Sotto to attend the ninth “Quantum Monte Carlo in the Apuan Alps” international workshop. From the 26th of July to the 2nd of August 2014 our resident physicists and chemists spent each morning listening to talks on quantum Monte Carlo and related computational electronic structure methods, followed by afternoons that were often full of mountain walking, caving, canyoning and other activities but — for pretty much the first time ever in history of events at TTI — were equally often cancelled because of the appalling weather.

A great deal of interesting science was presented and discussed at the meeting, and much of this is summarized in the scientific report further down this page. I think it’s now clear to most people that the quantum Monte Carlo method is continuing to grow in utility and importance, and for those with a big enough computer it self-evidently ought to be the method of choice for highly accurate benchmark quantum-mechanical calculations of molecules and materials — certainly those with more than a few atoms.

Continue reading Conference report: Quantum Monte Carlo in the Apuan Alps IX

High Tc with QMC

Bi2212

“The effect of electron correlation on the electronic structure and spin lattice coupling of the high-Tc cuprates: quantum Monte Carlo calculations” by Lucas K. Wagner and Peter Abbamonte [link]

Really interesting that  people are doing high Tc cuprates with QMC now..  things have come a long way since Ceperley and Alder..

Richard Martin’s ‘Electronic Structure’

martin

The study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.

Highly recommended!

 

Hot water

I have a strong suspicion that, precisely because of the problems we have just been discussing, your theory will one day get you into hot water. When it comes to observation, you behave as if everything can be left as it was, that is, as if you could use the old descriptive language.

Albert Einstein

Ab initio (from electronic structure) calculation of complex processes in materials