LMF/QSGW Hands-on Course March 17-19, 2014

For those of you interested in getting some hands-on experience with the LM Suite code, STFC Daresbury Laboratory in the UK will be hosting a tutorial course from March 17-19th, 2014.  The full call is listed below.  This workshop will be run by Mark van Schilfgaarde (main LM suite developer), Leon Petit and Martin Lueders.  A primary focus of the hands-on workshop will be on quasi-particle self-consistent GW (QSGW) theory and its applications.  Deadline for applications is February 28th, 2014.

 

LMF/QSGW Hands-On Course
STFC Daresbury Laboratory
March 17-19, 2014
This course will provide tutorials for both the theory of, and how to use, an all-electron code that implements both density functional theory and GW/quasi-particle self-consistent GW theory. The density-functional part is implemented with full potential generalization of the linearized muffin-tin orbitals (LMTO) theory, or LMTO+LAPW combined.
The electronic structure package (http://www.lmsuite.org/) also includes a number of extensions, such as modules to calculate transport properties, magnetic properties, optical properties, etc. Through the implementation of the coherent potential approximation, also systems with chemical or spin disorder can be addressed. Some of these extensions will be presented in the tutorials.
The QSGW package contains an implementation in an all-electron context, GW theory based on the LDA, and also the quasi-particle self-consistent GW theory. The latter goes beyond standard GW theory as it does not use density functional theory as a reference, but a self-consistently determined non-interacting system which is by construction the optimal starting point for many body perturbation theory. QSGW is more reliable and universally applicable than standard density-functional based GW. Participants will have practical tutorials to gain experience in how to use the codes and analyse results. We will present several examples where QSGW predicts properties in cases where LDA based GW fares poorly. The advantages, and also the limitations of QSGW will be discussed.
The course will last for three days, with the following schedule:
Monday, March 17:        Intro to DFT and LMTO methods; self-consistent calculations
Tuesday, March 18:       Green’s functions and linear response
Wednesday, March 19:  GW and QSGW: Theory and applications
The mornings will consist of lectures and the afternoon sessions are dedicated to practical exercises with the code. The course will start on Monday at 10:00 (registration from 9:30-10:00) and end Wednesday at 17:00.
We cannot cover any transportation cost, but food and accommodation for the duration of the course will be provided free of charge.
Registration to the course is now open at:
Deadline for registrations is February, 28.
Mark van Schilfgaarde, Leon Petit and Martin Lueders

 

Calculating Electronic Transport with LM Suite

LM Suite provides users with the ability to calculate electronic transport using the non-equilbrium Green’s function (NEGF) approach for molecular electronics, spin valves, and other nanoscale devices.  The figure above shows the conductance through a Co|SrTiO3|Co magnetic tunnel junction for 3 monolayers of SrTiO3 (panels a-c) and for 11 monolayers (panels d-f) for different k|| points in the 2D Brillouin zone.  Panels a & d show the conductance for majority spin channels where the Co magnetic moments are aligned in parallel.  The minority spin conductance for the parallel case is shown in panels b & e.  The conductance for the antiparallel case is shown in panels (c) and (f).  For more info on this work, please see (J. P. Velev et al, Phys. Rev. Lett., 95, 216601 (2005)).