From owner-chemistry@ccl.net Mon Feb 17 01:14:00 2014 From: "Mike Towler mdt26/./cam.ac.uk" To: CCL Subject: CCL: Quantum Monte Carlo conference - Tuscany, Italy Message-Id: <-49717-140216204655-2626-xiFyMKCToXs3CUpOIXFcjg(a)server.ccl.net> X-Original-From: "Mike Towler" Date: Sun, 16 Feb 2014 20:46:53 -0500 Sent to CCL by: "Mike Towler" [mdt26]*[cam.ac.uk] Quantum Monte Carlo in the Apuan Alps IX ---------------------------------------- Apuan Alps Centre for Physics | TTI Vallico Sotto, Tuscany, Italy Sat 26th July - Sat 2nd August 2014 Organizer : Mike Towler VENUE http://vallico.net/tti/qmcitaa_14/ QMC WEBSITE http://vallico.net/casinoqmc/conferencesworkshops/ POSTER http://www.tcm.phy.cam.ac.uk/~mdt26/posterc14.png Continuing the series of alternative and very informal meetings at this venue, the Cambridge University Theory of Condensed Matter group is organizing a ninth International Workshop to discuss the development and application of the continuum quantum Monte Carlo (QMC) method and related topics in quantum chemistry and condensed matter physics. The conference will take place in our 15th Century monastery in the mediaeval high mountain village of Vallico Sotto (located in the Apuan Alps of Tuscany near the beautiful Italian city of Lucca). For many types of problem the accuracy of QMC is much better than that of the more widely-used density functional theory (DFT) and is comparable with or even better than e.g. CCSD(T). Its scaling with number of atoms (quadratic or cubic, under the right circumstances) is much more favourable than that of high-level quantum chemistry - to the extent that it can treat systems of up several thousand electrons. Unlike most other methods, it is also fully capable of exploiting the full power of the largest computers in the world (e.g. the Cambridge CASINO code has been shown to have almost perfect parallel scaling in statistical accumulation on hundreds of thousands of CPU cores). QMC is now used widely in real-world problems of significant complexity; some recent advances and applications to complex energy-relevant materials are reviewed by Lucas Wagner in IJQC 114, 94 (2014). During the meeting all topics related to applications of QMC and/or theory and algorithm development will be welcome, though it is expected that broader topics in the general area will also be discussed. A particular topic of interest is the relationship between QMC and density functional theory. In particular, we hope to look towards obtaining a better understanding of the relative benefits of QMC/DFT in systems and situations where DFT often fails, such as in weakly-interacting systems, strongly-correlated materials, metal-insulator transitions, magnetic properties, and biological systems. Furthermore, it is intended to look into the better integration of DFT and QMC codes. In industrial applications, where users typically require ease-of-use and a graphical user interface, how can we move towards a situation where the user may do e.g. pre-screening of candidate structures with the faster DFT, then press a `Make the Answer Better button' which feeds the relevant wave function files into a QMC programme and spits out reliably accurate energetics for the selected problems. It is also of interest to understand how to `move the atoms' in QMC i.e. how to exploit the power of QMC in cheaper DFT and classical-force-field molecular dynamics calculations (in the context of `embedding methods' or otherwise). Additionally we can look at how to use QMC to develop better exchange-correlation functionals for use in DFT. We therefore warmly encourage the participation of people who may never have a run a QMC simulation in their lives but are nevertheless interested in the topic. The programme is not fixed, and suggestions for alternative discussion topics and other proposals are welcome. The normal format for events at the Apuan Alps Centre for Physics involves formal presentations being restricted to the mornings, with the afternoons left free for relaxed discussion and participation in activities. For the young and vigorous, we organize mountain walks, caving and other healthy outdoor exercise, whilst those not so inclined might enjoy artistic tours, city visits, and gentle country strolls, with all participants reuniting in the evening for relaxed Tuscan dinners in local restaurants. The monastery is a unique venue where the community spirit and magnificent location have inspired memorable meetings in the past. This year's workshop will involve up to 50 people, all accommodated on site and in the village. Many speakers will be specifically invited, but anyone who feels that they have something to contribute and who wishes to attend the event is most welcome to contact the organizer (Mike Towler: mdt26 at cam.ac.uk) for further details. There is no formal charge either for attendance at the conference or accommodation (unless you stay in a commercial hotel). A provisional programmme is available on the website. Further details of previous workshop back to 2005, including photographs, reports, and a complete archive of all the talks presented are available online here: http://vallico.net/casinoqmc/conferencesworkshops/ A quantum Monte carlo summer school will be held at the same venue, beginning the day after the workshop closes. See here for details: http://vallico.net/casinoqmc/summer-schools/ Remember, if it takes billions of determinantal basis functions to represent an unknown wiggly line, it's probably not a very good basis set. There is another way.. Best wishes, Mike Towler PS: I almost hesitate to mention it, but in the current climate I should note that I am well aware that concerned CCL members will likely comb through the records of the nine previous meetings on the topic that I organized at this venue and note that, for example, there was only one tenured female academic (Hi Elif!) at the meeting last year, and only one other in the eight years before that. As the only member of the organizing committee, clearly the buck stops with me. Before everyone sets out to ruin my career, they should note two things: (1) I've managed to do that quite effectively all by myself - the money runs out next year so really there's no need, and (2) Profs. Carter, Gagliardi, and Krylov - and any other suitably qualified and interested female academics - are most welcome to attend, as indeed they always have been.