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Please add your topic of discussion into one of the four sessions below [name is optional]
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Session 1
2-6 Sep 19
Session 2
9-13 Sep 19
Session 3
16-20 Sep 19
Session 4
23-27 Sep 19
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CoordinatorsLi Chen &
Sergei Manzhos
Kieron Burke
& Volker Bach
Eric Cances
& Neepa Maitra
John Dobson &
Robert Seiringer
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How to obtain a systematic and practical expansion of the 2-body RDM in terms of the 1-body RDM? [submitted by Martin Trappe] [interested, too, Karsten Held]How can we obtain a priori error estimates (for specified XC functional and specified physical system) for a Kohn-Sham calculation, to within chemical accuracy?Is dynamical mean field theory too empirical?How does Jacob's ladder look like for one- and two-dimensional systems? [submitted by Martin Trappe]
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Why is the position of the oxygen position in TMO wrong in DFT? [submitted by Karsten Held] Are there any experimental data that lie well within the alleged scope of (but elude) state-of-the-art DFT approximations?What is the current state of affairs in modelling organic charge transfer applications?Advances in microscopy now make it possible to measure the local wave function of materials. Can one now validate DFT results (e.g. band gaps, Young's modulus, etc.) with such wave function measurements?
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Is dynamical mean field theory too empirical? [or anything about DMFT, am not available in session 3, Karsten Held]Would a working quantum computer revolutionize DFT?Can we understand and characterize when the adiabatic approximation in TDDFT gives good results for dynamics far from the ground-state?Do polymers still constitute a challenge?
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With DFT/GW +BSE we can calculate excitons. Can we also calculate pi-tons? [submitted by Karsten Held]DMFT (one-electron density matrix functional theory): current state, future developments, advantages / disadvantages vis a vis DFT [Jerzy Cioslowski]How accurate is linear-response TDDFT for more than two electrons (Kieron)?Is there a DFT implementation for obtaining the bulk modulus of molten LiF as a function of applied pressure?
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Can impact ionization make better solar cells? [submitted by Karsten Held](this relates to fields B5 and C8) How to construct model 2-matrices when the 1-matrix is known (constraints, "algebraic" formulations, etc.)? Also, common misconceptions related to such reconstructions. [Jerzy Cioslowski] Are there any general-purpose corrections to the adiabatic approximation in TDDFT (Kieron)?Can DFT and/or dynamical mean field theory accurately predict the magnetic properties of ground-state bulk plutonium?
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What is the best material for a transparent conductor [submitted by Karsten Held]What is the domain of any functional of the Green's function (Kieron)? This applies to GW and dynamical MFT
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Universalities among natural orbitals; differential equations for natural orbitals;do those carry over to KS orbitals? [Jerzy Cioslowski]Do there exist coordinate scaling equalities for arbitrary densities for the correlation energy? [Mel Levy]
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Ultracold Fermi gases: How to model collisionless to hydrodynamic crossover in the dynamics of a two-component Fermi gas? [K. Rzążewski, P. Grochowski]Apart from LDA, are all modern XC approximations tailored to Coulomb extrernal potentials and the properties chemists and materials scientists like to calculate (Kieron)?
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Ultracold Fermi gases: How to model dynamical creation of paired dimers in two-component Fermi gas? [K. Rzążewski, P. Grochowski]How accurate/general is spin-DFT for ground-state magnetic properties of molecules and solids (Kieron)?
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Is there a closed form mathematical expression or procedure that enables one to obtain the exact ground-state energy from the exact ground-state density, if we pretend the latter is known? [Mel Levy]Is there an HK theorem for the 1d Heisenberg model (Kieron)?
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We know that there are three necessary and sufficient conditions for the creation of the exact exchange potential from a finite number of orbitals. How difficult is it to impose these conditions? [Mel Levy]
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It is known that we can augment the KS potential so that the total energy is a simple sum of orbital energies. How difficult is it to approximate this direct energy augmented potential? [Mel Levy]
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Is there a coordinate scaling equality for the correlation energy with an arbitrary density?
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How common are non-v-representable densities?
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Is the Lieb-Simon theorem about Thomas-Fermi theory relevant to energy differences(Kieron)?
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What is the meaning of the word "universal' when applied to approximate functionals (kieron)?
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Is there a proof (or a counter example) of the convexity of the integrand in the adiabatic connection curve (kieron)?
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Is there a rigorous justification for Delta SCF (Kieron)?
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What is the meaning of a finite system in finite-temperature DFT (Kieron)?
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What is the meaning of an energy density in DFT (Kieron)?
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