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DTSTART:19700308T020000
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BEGIN:VEVENT
DTSTAMP:20230831T095746Z
LOCATION:Davos
DTSTART;TZID=Europe/Stockholm:20230627T102200
DTEND;TZID=Europe/Stockholm:20230627T102400
UID:submissions.pasc-conference.org_PASC23_sess110_pos150@linklings.com
SUMMARY:P50 - Towards a GPU-Enabled Linear-Response Algorithm in the SIRIU
 S Library
DESCRIPTION:Poster\n\nGiannis D. Savva and Iurii Timrov (EPFL), Nicola Col
 onna (Paul Scherrer Institute), Anton Kozhevnikov (ETH Zurich / CSCS), and
  Nicola Marzari (EPFL)\n\nElectronic-structure approaches have become inte
 gral in materials science, physics and chemistry for studying existing and
  designing and discovering novel materials. Among the properties that can 
 be studied, spectral properties of materials provide a wealth of informati
 on, and can be obtained from Koopmans spectral functionals as implemented 
 in Quantum ESPRESSO. The linear-response algorithm in which the spectral p
 roperties rely on is a computationally expensive step, and is needed also 
 in the calculation of the Hubbard parameters, U and V, when using extended
  Hubbard functionals. To reduce the computational cost and benefit from ac
 celerated architectures such as GPUs, we use the SIRIUS library and furthe
 r develop in it the linear-response algorithm for execution on GPUs. In th
 is work we present the implementation, validation and preliminary performa
 nce of the linear-response algorithm.\n\nSession Chair: Jibonananda Sanyal
  (National Renewable Energy Laboratory)
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