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VERSION:2.0
PRODID:-//Memento EPFL//
BEGIN:VEVENT
SUMMARY:CECAM Workshop:"Accelerating Improvements in Density Functional Th
 eory"
DTSTART:20230821T083000
DTEND:20230825T121500
DTSTAMP:20260407T021127Z
UID:a218844da6b289a6024c2d6f57de30c1369f7bec894104730b555f49
CATEGORIES:Conferences - Seminars
DESCRIPTION:You can apply to participate and find all the relevant informa
 tion (speakers\, abstracts\, program\,...) on the event website: https://
 www.cecam.org/workshop-details/1197\n\nDescription:\nDensity functional th
 eory (DFT) is a method for solving the electronic structure problem define
 d by the Schrödinger equation of interacting electrons [1]. It has become
  an extremely widespread technique in the physical\, biological\, and mate
 rials sciences and it contributes significantly to the world’s overall c
 omputational expenses [2\, 3\, 4].  Its most used implementation relies o
 n the solution of the Kohn-Sham (KS) equations [5]. While DFT is in princi
 ple exact\, the exchange-correlation (XC) energy must be approximated. Hig
 h-quality approximations determine the ability of DFT for providing useful
  predictions of physical phenomena.\nAs key topic in our workshop\, we wil
 l address recent progress on XC approximations for ground-state DFT [6\, 7
 \, 8] and time-dependent DFT [9\, 10\, 11]. This includes recent meta-gene
 ralized-gradient approximations (meta-GGAs) [12\, 13\, 14]\, hybrid [15\, 
 16\, 17\, 18]\, local hybrid [19]\, and range-separated hybrid functionals
  [20\, 21\, 22]\, as well as methods for non-collinear magnetism [23\, 24]
  and dispersion interactions [25\, 26\, 27].\nOne of the leading methods f
 or constructing XC approximations relies on known constraints on the unkno
 wn exact XC functional [28]\, which will be another central topic of our w
 orkshop. These include the adiabatic connection [29]\, self-interaction fr
 eedom [30]\, piecewise linearity [31]\, discontinuities [32\, 33\, 34]\, 
 delocalization error [35\, 36]\, ensembles [37\, 38\, 39\, 40\, 41\, 42]
 \, asymptotic behavior [43]\, integer preference [44]\, zero-force theorem
 \, memory effects [45]. \nFurthermore\, we will cover recent developments
  for XC approximations beyond the density and its gradients such as the co
 nditional probability densities [46\, 47]\, orbital densities [48]\, pair 
 densities\, and other quantities.\nApplying DFT to systems of ever-increas
 ing size is limited by the formally cubic scaling of the KS equations. Cir
 cumventing this computational bottleneck is an active area of research and
  is tackled by orbital-free DFT  [49]\, linear-scaling algorithms [50]\, 
 and stochastic methods [51].\nFinally\, formal developments in DFT are als
 o driven by related methods such as many-body perturbation theory [52]\, w
 avefunction theory\, and embedding methods [53\, 54\, 55].\nAdditionally\,
  our workshop will cover two rapidly emerging topics: Employing machine le
 arning for improving and accelerating DFT calculations are active lines of
  research [56\, 57\, 58]. \nLikewise\, utilizing DFT in the warm-dense-ma
 tter (WDM) regime [59\, 60\, 61] is an emerging field enabling novel appli
 cations in the astrophysical domain (planetary cores\, brown dwarfs\, whit
 e dwarfs\, and neutron star atmospheres) and supporting progress towards i
 nertial confinement fusion. However\, the unique temperature-pressure phas
 e space of WDM poses significant challenges for first principles methods [
 62\, 63\, 64\, 65\, 66\, 67\, 68\, 69]\, which will be addressed in our wo
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LOCATION:BCH 2103 https://plan.epfl.ch/?room==BCH%202103
STATUS:CONFIRMED
END:VEVENT
END:VCALENDAR