We are announcing a Hands-on Workshop for Questaal (www.questaal.org), the CCP9 (www.ccp9.ac.uk) flagship code for computing electronic structure. The workshop will take place May 16-19, at Daresbury Laboratory, U.K.; the organizers will cover all local expenses. Questaal is an all-electron code for solids, solving the electronic structure at different levels of theory, including Density Functional Theory, the Quasiparticle Self-Consistent GW approximation, and Dynamical Mean Field Theory. The basis set consists of generalized Linear Muffin Tin Orbitals, or a combination of these with Augmented Plane Waves.
The workshop will focus on hands-on tutorials, but there will also be detailed talks comparing density-functional and Green’s function approaches to electronic structure. The hands-on part will consist of tutorials explaining how to use the different methods in various contexts. The afternoons will be dedicated to users trying out the codes in guided exercises, or topics of their own choosing.
The main codes demonstrated will be:
lmf (main density functional code)
QSGW package, including self-consistency and response functions
QSGW+DMFT package
lmgf and lmpg (ASA density functional codes well suited for spintronics applications)
For more information and to register for the workshop visit: www.questaal.org
Questaal is free to use; download it from the bitbucket repository (https://bitbucket.org/account/signin/?next=/lmto/lm). We ask you to register; to get an account send email to Megan Grace-Hughes (megan.grace-hughes@kcl.ac.uk). The Questaal web site has documentation and many tutorials. Installation is generally easy and hassle-free; the bitbucket also has precompiled binaries for those wanting to try out a code with minimal effort. Bitbucket has a ticketing system to report problems.
Sponsors: Psi-k, CCP9, Simmons Foundation