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DTSTART:19700308T020000
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DTSTAMP:20260421T090513Z
LOCATION:Bldg. 6 - Room 102
DTSTART;TZID=Europe/Stockholm:20260701T140000
DTEND;TZID=Europe/Stockholm:20260701T143000
UID:submissions.pasc-conference.org_PASC26_sess161_msa112@linklings.com
SUMMARY:Trustworthy materials simulations: practical error control techniq
 ues in density-functional theory
DESCRIPTION:Michael Herbst and Bruno Ploumhans (EPFL)\n\nDensity-functiona
 l theory (DFT) is a widely used first-principles simulation method underpi
 nning materials discovery and driving innovation across engineering, physi
 cs, and chemistry. Increasingly, DFT simulations are employed to generate 
 training data for machine-learning models, accelerating materials design a
 nd property prediction. Multi-fidelity approaches, which intentionally int
 roduce controlled additional approximations --- such as employing cheaper 
 DFT functionals or non-converged discretisation parameters --- offer a pro
 mising avenue for further accelerating data generation. However, realising
  these benefits requires robust and reliable techniques for quantifying th
 e associated errors.\n\nThis talk will set the scene for the minisymposium
  by outlining the role mathematics can play in enhancing the robustness an
 d reliability of DFT simulations. We will present our recent work on mathe
 matically rigorous error estimation for DFT as one particular example of s
 uch a line of research. Our work includes methods for routinely calculatin
 g sensitivities of results to the chosen functional and perturbative techn
 iques for estimating errors arising from plane-wave basis set selection. T
 his work builds on combining rigorous mathematical analysis with the algor
 ithmic differentiation capabilities of the density-functional toolkit (DFT
 K, https://dftk.org), enabling the development of validated and trustworth
 y materials property predictions techniques.\n\nDomain: Chemistry and Mate
 rials, Computational Methods and Applied Mathematics\n\nSession Chairs: Iu
 rii Timrov (Paul Scherrer Institut); Laura Grigori (PSI, EPFL); and Michae
 l Herbst (EPFL)\n\n
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