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SUMMARY:"Numerical methods in electronic structure calculation"
DTSTART:20150309T090000
DTEND:20150309T100000
DTSTAMP:20260504T005208Z
UID:7c70be16d7b54176e03052a79a0df98d1fa98a8372d0e2c0f7128011
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Benjamin STAMM (UPMC-Paris VI - CNRS)\nAfter a general i
 ntroduction to electronic structure calculation which has become an essent
 ial tool in computational chemistry\, condensed matter physics\, molecular
  biology\, materials science\, and nanosciences\, we will illustrate in tw
 o examples on how mathematicians can intervene and will present some recen
 t progress made in the numerical analysis of such models. The first exampl
 e focusses on Density Functional Theory Kohn-Sham models\, which is to dat
 e one of the most widely used approaches in electronic structure calculati
 on\, and present some post-processing in order to increase the accuracy of
  plane-wave approximations. This technique is based on arguments of the pe
 rturbation-method where we interpret the exact solution as a perturbation 
 of the numerical solution of the problem which allows to obtain better con
 vergence rates with very little computational overhead.\nThe second part d
 eals with multi-scale models where different models with different accurac
 ies are coupled in view of simulating larger systems of chemical and biolo
 gical interest. In particular\, continuum solvation models take solvent ef
 fects into account\, possibly in the framework of a QM/MM/Continuum coupli
 ng-strategy. In the past\, such continuum solvation models have been the c
 omputational bottleneck for applications to large molecules. A new efficie
 nt algorithm (ddCOSMO) of linear computational complexity and memory stora
 ge with respect to the number of atoms which outperforms the state-of-the-
 art method developed by York and Karplus by two orders of magnitude and th
 at will soon be distributed in major codes in computational chemistry is p
 resented.  We discuss the mathematical aspects of ddCOSMO and illustrate 
 how this new method opens the door to many interesting couplings. Numerica
 l tests underline the theoretical developments in both cases.
LOCATION:CIB - BI A0 448 http://plan.epfl.ch/?lang=fr&room=BI+A0+448
STATUS:CONFIRMED
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