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SUMMARY:Second-Principles DFT methods and current applications - Dr Pablo 
 García Fernández\, University of Cantabria
DTSTART:20181101T141500Z
DTEND:20181101T151500Z
UID:TALK107998@talks.cam.ac.uk
CONTACT:Bartomeu Monserrat
DESCRIPTION:During the last two decades first-principles methods\, particu
 larly Density Functional Theory (DFT)\, have become an indispensable tool 
 in the study of solid-state systems. However\, interpreting or predicting 
 the results of experiments requires\, in many cases\, to go beyond the len
 gth and/or time scales allowed by current computational power. Based on th
 e idea that not all electrons play a relevant role in the determination of
  the physical magnitudes under scrutiny\, a systematically improvable appr
 oximation to DFT is presented. The resulting  method\, related to self-con
 sistent tight-binding DFT\, can be used to perform simulations in systems 
 with tens of thousands of atoms at an accuracy that is comparable with DFT
  and able to deal with metals and magnetic systems. Several applications o
 f second-principles will be shown\, particularly their use to determine th
 e structure of ferroelectric domain walls in PbTiO$_3$/SrTiO$_3$ superlatt
 ices under different strain conditions\, revealing the appearance of chira
 lity and topological properties. Some initial transport simulations on toy
  models will also be presented. 
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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