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SUMMARY:Fireside chats for lockdown times: a gentle introduction to densit
 y-functional theory 1/3
DTSTART:20200415T150000
DTEND:20200415T170000
DTSTAMP:20260928T201004Z
UID:bb628630d12a050593ad66dfcfee1d40713486504fbf567307fce449
CATEGORIES:Conferences - Seminars
DESCRIPTION:Nicola Marzari\, THEOS\, EPFL\nDensity-functional theory has b
 ecome a very popular and very powerful approach to the calculation from fi
 rst-principles of the properties of molecules and materials. In these thr
 ee talks\, we will provide a gentle introduction to the fundamentals of de
 nsity-functional theory\, to the calculations that can be done with moder
 n\, open-source codes such as Quantum ESPRESSO\, and to its capabilities 
 and limits.\nA typical target audience would be scientists (e.g. experimen
 tal colleagues) that want to learn more about what is possible and what is
  good for this kind of calculations (and what is not possible\, and what i
 s not good).\n\n>>  Wed Apr 15\, 3pm-5pm CEST: Density-functional theory 
 <<\nAn introduction to electronic-structure methods and in particular den
 sity-functional theory. Suitable for everyone that wants to learn what DF
 T is.\nZoom webinar: https://epfl.zoom.us/j/360496579\nPassword: a 4-digi
 t number – the year in which Walter Kohn won the Nobel Prize.\n\nThu Ap
 r 16\, 3pm-5pm CEST: Density-functional practice\nAn introduction to calc
 ulations using the total energy\, planewaves\, pseudopotential method. Su
 itable for everyone that wants to learn how to perform a DFT calculation.
  A self-learning handout and a virtual machine with pre-installed open-so
 urce quantum-simulation codes are also available.\nZoom webinar: https://
 epfl.zoom.us/j/387981888\nPassword: a 4-digit number – the year in whi
 ch Walter Kohn won the Nobel Prize.\n\nFri Apr 17\, 3pm-5pm CEST: Applica
 tions and limitations\nAn introduction to the properties that can be calc
 ulated with DFT\, their accuracy\, and the practical or conceptual limita
 tions for such calculations. Suitable for everyone that wants to learn wh
 at can\, or cannot\, be done with DFT. Will also answer the perennial que
 stion "Why is DFT like Tinder?".\nZoom webinar: https://epfl.zoom.us/j/53
 5473835\nPassword: a 4-digit number – the year in which Walter Kohn won 
 the Nobel Prize.\n\nThe webinar videos will be recorded and made availabl
 e (together with the slides) in the Learn section of the Materials Cloud
  \; during the webinar\, participants will be able to type questions in 
 the live chat\; answers to the most topical ones will be provided later i
 n a PDF file\, also in the Learn section. For those wanting to try their 
 hands at simulations\, there will be the chance to do so after the second
  webinar\, using the Quantum Mobile virtual machine\, that can run on any
  computer (Windows\, Max\, Linux...) with an Ubuntu Linux environment pre
 -installed with many open-source simulation codes (we'll use Quantum ESPR
 ESSO). Links to the Quantum Mobile and the GitHub tutorial material (this
  latter to be finalized in the next few days) will also be available in t
 he Learn subsection. \n 
LOCATION:Online webinar
STATUS:CONFIRMED
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