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DTSTART;TZID=Europe/Stockholm:20210706T173000
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UID:submissions.pasc-conference.org_PASC21_sess182_post148@linklings.com
SUMMARY:P23 - Robust Wave Function Optimization in SIRIUS Accelerated Quan
 tumESPRESSO
DESCRIPTION:Poster\n\nP23 - Robust Wave Function Optimization in SIRIUS Ac
 celerated QuantumESPRESSO\n\nPintarelli, Frasch, Taillefumier, Kozhevnikov
 , Huber...\n\nThe self-consistent iterative algorithms commonly used in DF
 T calcuations, based for example on charge-density or potential mixing, ar
 e not guaranteed to converge. The success rate of the iterative approach, 
 observed by the THEOS group at EPFL, for a single-point calculation is aro
 und 90%, and for large-scale geometry optimization of magnetic systems dro
 ps to 80%. Direct minimization algorithms offer a robust fallback method, 
 since if properly implemented, they are bound to converge. We present a GP
 U accelerated C++ implementation of robust wave function optimization algo
 rithms as proposed by Marzari, Vanderbilt and<br />Payne in a stand-alone 
 library developed at the Scientific Software & Libraries Unit at CSCS.
  Tests on difficult-to-converge metallic systems show that our robust wave
  function optimization library improves the success-rate of single-point c
 alculations from 90% to 99%. The library is integrated into SIRIUS and is 
 thus available to the users of SIRIUS-QuantumESPRESSO.<br />Integration in
 to other electronic structure codes, such as CP2K, is planned for the futu
 re.
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