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BEGIN:VEVENT
DTSTAMP:20260427T151152Z
DTSTART;VALUE=DATE-TIME:20180226T130000
DTEND;VALUE=DATE-TIME:20180226T140000
SUMMARY:Vikram Gavini (Michigan)
TZID:Europe/London
UID:20180226-8a17841b60025f9101606a75f6e50bc6@warwick.ac.uk
CREATED:20171218T163003Z
DESCRIPTION:Large-scale real-space electronic structure calculations In t
 his talk\, the development of a real-space formulation for Kohn-Sham den
 sity functional theory (DFT) and a finite-element discretization of this
  formulation [1\,2]\, which can handle arbitrary boundary conditions and
  is amenable to adaptive coarse-graining\, will be presented. In particu
 lar\, the accuracy afforded by using higher-order and enriched finite-el
 ement discretizations\, and the efficiency and scalability of the Chebys
 hev filtering algorithm in pseudopotential and all-electron Kohn-Sham DF
 T calculations will be demonstrated. Further\, the development of a subq
 uadratic-scaling approach (in the number of electrons) based on a subspa
 ce projection and Fermi-operator expansion will be discussed [3]\, which
  will be the basis for the future development of coarse-graining techniq
 ues for Kohn-Sham DFT. The developed techniques have enabled\, to date\,
  pseudopotential calculations on ~10\,000 atoms\, as well as all-electro
 n calculations on systems containing ~10\,000 electrons. [1] P. Motamarr
 i\, M.R. Nowak\, K. Leiter\, J. Knap\, V. Gavini\, Higher-order adaptive
  finite-element methods for Kohn-Sham density functional theory\, J. Com
 p. Phys. 253\, 308-343 (2013). [2] B. Kanungo\, V. Gavini\, Large-scale 
 all-electron density functional theory calculations using an enriched fi
 nite element basis\, Phys. Rev. B 95\, 035112 (2017). [3] P. Motamarri\,
  V. Gavini\, A subquadratic-scaling subspace projection method for large
 -scale Kohn-Sham DFT calculations using spectral finite-element discreti
 zation\, Phys. Rev. B 90\, 115127 (2014).
LOCATION:WCPM (D2.02)
CATEGORIES:
LAST-MODIFIED:20171218T163301Z
ORGANIZER;CN=Peter Brommer:
END:VEVENT
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