DFT@IMS 2-27 September 2019 : Programme Schedule

1 | Tutorial | Monday | Tuesday | Wednesday | Thursday | Friday |
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2 | Week 1 2-6 Sep 19 | |||||

3 | 9:00-9:45am | Registration | ||||

4 | 9:45-10:45am | opening remarks, setting the stage for the week | Sergei Manzhos: Rectangular collocation for solution of the Schrödinger equation | Jerzy Cioslowski: Universalities among natural orbitals and occupation numbers pertaining to ground states of two electrons in central potentials | Melvyn Levy: Coordinate Scaling Constraints in Density and Density- Matrix Functional Theories | Melvyn Levy: Total energies as simple sums of orbital energies |

5 | 10:45-11am | Coffee break | Coffee break | Coffee break | Coffee break | Coffee break |

6 | 11am-12noon | Paul Ayers: Convexity in Density Functional Theory | Kaoru Ohno: extended quasiparticle theory and its applications | C: Universalities among natural orbitals; differential equations for natural orbitals;do those carry over to KS orbitals? [Jerzy Cioslowski] | Karsten Held: π-tons --- the generic optical excitations of correlated systems | L1: Is there a closed form mathematical expression or procedure that enables one to obtain he exact ground-state energy from the exact ground-state density, if we pretend the latter is known [Melvyn Levy] L2: 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?[ Melvyn Levy] L3: 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?[ Melvyn Levy] |

7 | 12:00-1:35pm | H. Siedentop: Mathematics of density functionals | Lunch break | Lunch at IMS | C. Witt: kinetic energy density functionals | Lunch break |

8 | 1:35-2:30pm | Group photo in IMS auditorium, Late lunch break | Tobias Ried: Entropy decay for the Kac evolution | Social event, island of Pulau Ubin | Late lunch break | 2pm: Further discussions, led by Mel Levy? TH: 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] H3: With DFT/GW +BSE we can calculate excitons. Can we also calculate pi-tons? [submitted by Karsten Held] |

9 | H4: Can impact ionization make better solar cells? [submitted by Karsten Held] | |||||

10 | 2:30-3:30pm | Piotr Grochowski: Dynamics of a two-component Fermi gas | Li Chen: Combined mean field and semiclassical limit for many body Schrödinger for Fermions | Frank Lechermann: Combining density functional theory, self-interaction correction and dynamical mean-field theory: DFT+sicDMFT | H5: What is the best material for a transparent conductor [submitted by Karsten Held] | |

11 | 3:30-4pm | Coffee break | Coffee break | Coffee break | ||

12 | 4-5pm | RG1 Ultracold Fermi gases: How to model collisionless to hydrodynamic crossover in the dynamics of a two-component Fermi gas? [K. Rzążewski, P. Grochowski] RG2 Ultracold Fermi gases: How to model dynamical creation of paired dimers in two-component Fermi gas? [K. Rzążewski, P. Grochowski | L1: Is there a closed form mathematical expression or procedure that enables one to obtain he exact ground-state energy from the exact ground-state density, if we pretend the latter is known [Melvyn Levy] L2: 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?[ Melvyn Levy] L3: 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?[ Melvyn Levy] | H1: Why is the position of the oxygen position in TMO wrong in DFT? [submitted by Karsten Held] H2: Is dynamical mean field theory too empirical? [or anything about DMFT, am not available in session 3, Karsten Held] | ||

13 | buffer until 6pm | IMS is closed from 5pm (only this Friday, 6 September) | ||||

14 | ||||||

15 | Week 2 9-13 Sep 19 | |||||

16 | 9:15-10.00am | Registration | Doron Gazit: Analytic Z expansion for the relativistic Thomas Fermi model as a validation of KS-DFT approach | Sergey Morozov: On the eigenvalues in the gap of Dirac operators with a Coulomb type singularity | Volker Bach: Review on Correlation Inequalities and Representability Conditions | |

17 | 10.00-10:45am | setting the stage for the week | Andreas Savin: Some open questions require input from mathematicians: 1. Are density functionals approximations/extrapolations connected to density functional theory? 2. Elementary statistics of benchmarking density functional approximations. | Konstantin Merz: On the strong Scott conjecture for Chandrasekhar atoms | Dirk Hundertmark: Quantum systems at the brink: Existence and decay of bound states for at thresholds. Helium. | Robert Rauch: Reducing fermion density matrices: a geometric view |

18 | 10.45-11:00am | Coffee break | Coffee break | Coffee break | Coffee break | Coffee break |

19 | 11.00-11:45am | Peter Pickl: Corrections to the mean-field description | 11.00-12noon, Distinguished Visitor Lecture by Kieron Burke: Semiclassical origins of density functional approximations | Yukimi Goto: Binding of atoms in Müller theory | Martin Trappe: Applications and perspectives of density-potential functional theory | Jerzy Cioslowski: Bilinear Constraints upon the Correlation Contribution to the Electron-Electron Repulsion Energy as a Functional of the One-Particle Reduced Density Matrix |

20 | 12:00-1:30pm | Sergei Manzhos: Machine learning for kinetic energy functionals | 12:30-1:30pm, Distinguished Visitor Lecture by Mel Levy: On the History, Variational Foundations, and Evolution of Time-Independent Density-Functional Theory (Refreshments at IMS, 12:00-:12:30) | Lunch at IMS | Chuck Witt: Alternative versions of orbital-free DFT | Lunch break |

21 | 1:30-2.00pm | Late lunch break | Late lunch break | Social event, Sungei Buloh Wetland Reserve | Late lunch break | 1:30-2:30pm, Distinguished Visitor Lecture by Kieron Burke: Explicit corrections to the gradient expansion for the kinetic energy in one dimension |

22 | 2.00-3.00pm | Coffee break, 2:30-3.00pm | ||||

23 | 3.00-3:45pm | David Tozer: Density scaling in density functional theory | Leeor Kronik: Optimally-tuned range-separated hybrid functionals: An approach to theoretical spectroscopy using density functional theory | Berge Englert: DFT in momentum space | Discussion Session | |

24 | 3:45-4:30pm | Discussion Session | Su Ying Quek: Energy Level Alignment and Dielectric Screening at Complex Interfaces | Discussion Session | ||

25 | 4:30-4:45pm | Coffee break | ||||

26 | 4:45-5:30pm | Weitao Yang: Quasiparticle and Excitation Energies from Ground State DFT Calculations – after the Elimination of the Systematic Delocalization Error | ||||

27 | 6pm-? | BBQ at 'The Vision' 81 West Coast Crescent, Singapore 126794 | ||||

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29 | ||||||

30 | Week 3 16-20 Sep 19 | |||||

31 | 9:15-9:45am | Registration | ||||

32 | 9:45-10:45am | setting the stage for the week | N. Maitra : introduction to TDDFT and memory | F. Nier: Solving transport equation and dynamical mean field asymptotics for bosons | J. Dobson: Does the exchange–correlation kernel f_xc have a very long‑ranged dependence on the groundstate electron density? | M.G. Medvedev: Relationship between accuracies of ground-state electron densities and TD-DFT excitations |

33 | 10.45-11:00am | Coffee break | Group photo & Coffee break | Coffee break | Coffee break | Coffee break |

34 | 11.00-11:45am | Heinz Siedentop: Excess charge problem for the Vlassov equation and the time-dependent Thomas-Fermi theory | 11:00-11:30am. N. Maitra : introduction to TDDFT (continued) | 11:00am-12:00pm. Z. Ammari: Existence and uniqueness of solutions for the Hartree and Gross-Pitaevskii hierarchy equations | 11:00am-12:00pm. T. Stein: Exploring molecular formation and growth upon ionization of van der Waals clusters using ab-initio molecular dynamics | 11:00am-12:00pm. E. Cances: Error estimators for numerical simulations of quantum models |

35 | 12:00-1:30pm | Peter Pickl: Derivation of mean-field limits for Bose gases | Lunch break | Lunch at IMS | Lunch break | |

36 | 1:30-2.00pm | Late lunch break | Social event, Bukit Timah Nature Reserve | Late lunch break | 2:00-3:00pm. Discussion: TDDFT (chair: A. Savin) | |

37 | 2.00-3.00pm | 2:30-3:30pm. G. Vignale: Quantum Continuum Mechanics for Many-Body Systems | ||||

38 | 3.00-3:45pm | 3:00-4:00pm. Discussion: bosonic systems (chair: V. Bach) | ||||

39 | 3:45-4:30pm | 3:30-4:30pm. Discussion: TDDFT (chair: K. Burke) | 3:30-4:30pm. Discussion: TDDFT (chair: E. Cances) | |||

40 | 4:30-4:45pm | Coffee break | Coffee break | Coffee break | Coffee break | |

41 | 4:45-5:30pm | |||||

42 | (6:30-7:30pm), Public lecture by Kieron Burke: The importance of quantum mechanics to saving our planet Venue: Lecture Theatre 31, NUS, Block S16, Level 3, 6 Science Drive 2, Singapore 117543 | |||||

43 | ||||||

44 | Week 4 23-27 Sep 19 | |||||

45 | 9:15-10.00am | Registration | ||||

46 | 10.00-10:45am | Rafael Benguria: Towards a Rayleigh-Faber-Krahn inequality for the Dirac operator on a bounded domain in $\mathbb{R}^2$ | Sébastien Lebègue: New two dimensional compounds: beyond graphene. | Jeil Jung: Flatbands in twisted Dirac materials | Alberto Ambrosetti: Efficient many-body van der Waals interactions from local response functions, and the critical case of low dimensional nanosystems | Andreas Deuchert: Gross-Pitaevskii Limit of a Homogeneous Bose Gas at Positive Temperature |

47 | 10.45-11:00am | Coffee break | Coffee break | Coffee break | Coffee break | Coffee break |

48 | 11.00-11:45am | Fabio Pizzichillo: Boundary value problems for 2-D Dirac operator on corner domains | John Dobson: Dispersion interactions II: some aspects of low-dimensional systems | Robert Seiringer: The Local Density Approximation in Density Functional Theory | Torbjörn Björkman: van der Waals interaction in layered systems | Marcin Napiorkowski: Effective evolution for many-boson dynamics: focusing case in low dimensions |

49 | 12:00-1:30pm | John Dobson: Dispersion (vdW) Forces I | Long lunch break | Lunch at IMS | M. Lewin: Known and unknown facts about Jellium and its role in DFT | Long lunch break |

50 | 1:30-2.00pm | Late lunch break | Social event | Late lunch break | ||

51 | 2.00-2:45pm | Louis Garrigue: Hohenberg-Kohn theorems in quantum mechanics | Discussion | |||

52 | 3.00-3:45pm | Edgardo Stockmeyer: On the semiclassical spectrum of the Dirichlet-Pauli operator | Lingling Cao: Mean-field model for the junction of two quasi 1D quantum Coulomb systems | Christian Hainzl: On the correlation energy of a high density Fermi gas | ||

53 | 4:00-4:45pm | David Gontier: The reduced Hartree-Fock model with self-generated magnetic field | Discussion | Thanh Nam Phan: On the relation between the Gagliardo-Nirenberg and Lieb-Thirring inequalities | ||

54 | 5:00-5:45pm | Discussion | Discussion | Discussion | Discussion | |

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