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It is straightforward to mount CASINO across a variety of platforms including workstations, weakly-linked clusters, massively parallel supercomputers, laptops and PCs. Coulomb finite size effects also computable with alternative structure factor method. The second graph is the one for the K computer up to over half a million processor cores. Other highly accurate methods are known that can do this of course, but what makes CASINO important is that — given a big enough computer — it can carry on doing this for systems containing hundreds or even thousands of atoms. Modern versions of CASINO, by contrast, have been shown to exhibit essentially perfect parallel efficiency when accumulating statistical averages on machines with hundreds of thousands of cores in all of its various modes of operation. Because of their inferior scaling with system size , competing methods of comparable accuracy generally struggle to handle more than a few tens of atoms. Over the years, valuable additional contributions to the software base have been made by students, postdocs, and other people working in collaboration with us. Pairing wave functions and geminals. Real or complex wave functions The code may use orbitals expanded in a variety of basis sets in the determinantal part of the many-electron trial wave function: 1 Plane-waves periodic systems — even though inadvisable in QMC as it adds a factor of N to the scaling with system size. If you run the calculations on much more than a thousand cores, then they often start to slow down. Wave function optimization achieved with variance minimization, accelerated variance minimization, energy minimization, and minimization of the mean absolute deviation of the set of local energies from the median. The distribution comes with a very large number of utilities and additional programs to help with analysis, running the code, and preparing the input. In certain cases e. The man in the street has probably noticed that computers stopped becoming faster because of increasing CPU frequency many years ago, and almost all modern performance improvements are down to increasing parallelism. Possibility to use Casula non-local scheme. This helps us understand and predict the nature of the Universe as well as, you know, helping us to design drugs and superconductors and write grant applications. It contains a self-documenting help system and comes with a helpful manual and examples. Twist averaging. Computation of ground and excited state energies. These many atoms can form isolated giant molecules or groups of molecules, or they can be the repeating unit in an infinite crystal periodic in one, two, or three dimensions. Sorry, your blog cannot share posts by email.{/INSERTKEYS}{/PARAGRAPH} CASINO is written entirely in standard-conforming Fortran using modern software design methods yes, urban metrosexuals — Fortran is modern! He developed his initial ideas in collaboration with Guna Rajagopal and Matthew Foulkes and a number of early postdocs and students. Leave a Reply Cancel reply. Spin-polarized calculations e. Computation of various expectation values such as pair correlation functions, density matrices, densities and spin densities, localization tensors, dipole moments, momentum density, and structure factors. The Android app is in preparation. Huge quantum chemistry package for molecules. {PARAGRAPH}{INSERTKEYS}CASINO is a computer program system for performing quantum Monte Carlo QMC electronic structure calculations that has been developed by a group of reseachers initially working in the Theory of Condensed Matter group in the Cambridge University physics department, and their collaborators, over more than 20 years. Uses flexible Slater-Jastrow many-electron wave functions, where the Slater part may consist of multiple determinants. Try writing this in Ruby on Rails or whatever is fashionable nowadays, and watch how quickly Fortran blows you out of the water. Non-local pseudopotentials with s, p, d non-locality, and core polarization potentials. You might expect that if you double the number of processing cores then the code would go twice as fast. Backflow correlations also in inhomogeneous systems.