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We are pleased to release the videos of presentations that took place during this seminar series. We would like to thank the presenters for allowing us to record and publish their talk. We hope that those videos will be useful to those who couldn’t attend.

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Session #1


Exact time-dependent density functional theory for non-perturbative dynamics of helium atom

  • Presenter: Davood Dar (Rutgers University-Newark)
  • Introduction by: Lionel Lacombe (Rutgers University-Newark)
  • Supervisor: Neepa Maitra (Rutgers University-Newark)

From the ground state to ultranonlocal effects: An analysis of exchange-correlation kernels for the uniform electron gas

  • Presenter: Aaron Kaplan (Temple University)
  • Introduction by: Niraj Nepal (Temple University)
  • Supervisor: John Perdew (Temple University)

Time-dependent exciton wavefunctions from TDDFT

  • Presenter: Jared Williams (University of Missouri-Columbia)
  • Introduction by: Matt Anderson (University of Missouri-Columbia)
  • Supervisor: Carsten Ullrich (University of Missouri-Columbia)

Renormalized singles Green’s function in Bethe-Salpeter equation for accurate excitation energy

  • Presenter : Jiachen Li (Duke University)
  • Introduction by : Weitao Yang (Duke University)
  • Supervisor: Weitao Yang (Duke University)


Session #2


New approximation to the exchange correlation potential using connector theory

  • Presenter : Ayoub Aouina (Laboratoire des solides irradiés, École polytechnique)
  • Introduction by : Vitaly Gorelov (Laboratoire des solides irradiés, École polytechnique)
  • Supervisor: Lucia Reining (Laboratoire des solides irradiés, École polytechnique)


On the relationship between the Kohn-Sham potential, the Paulipotential, and the exact electron factorization

  • Presenter : Jakub Kocak (ETH Zürich)
  • Introduction by : Axel Schild (ETH Zürich)
  • Supervisor: Axel Schild (ETH Zürich)

Chemical accuracy at low computational cost: Optimizing sigma-functionals for the Kohn-Sham correlation energy for different input orbitals and eigenvalues

  • Presenter : Steffen Fauser (Universität Erlangen-Nürnberg)
  • Introduction by : Egor Trushin (Universität Erlangen-Nürnberg)
  • Supervisor: Andreas Görling (Universität Erlangen-Nürnberg)


Session #3


Forces from stochastic density functional theory in a local basis-set representation

  • Presenter : Ben Shpiro (The Hebrew University of Jerusalem)
  • Introduction by : Marcel Fabian (The Hebrew University of Jerusalem)
  • Supervisor: Roi Baer (The Hebrew University of Jerusalem)

London Dispersion Interactions without Density Distortion: the Fixed Diagonal Matrices (FDM) formalism

  • Presenter : Derk Kooi (Vrije Universiteit Amsterdam)
  • Introduction by : Derk Kooi (Vrije Universiteit Amsterdam)
  • Supervisor: Paola Gori-Giorgi (Vrije Universiteit Amsterdam)

Variations of the Hartree-Fock fractional-spin error for one electron

  • Presenter : Clotilde Marut (Université Paul Sabatier)
  • Introduction by : Fabris Kossoski (Université Paul Sabatier)
  • Supervisor: Pierre-Francois Loos (Université Paul Sabatier)

The Quest for an LDA Functional in Quantum Electrodynamics

  • Presenter : Vasil Rokaj (Max Planck Institute)
  • Introduction by : Michael Ruggenthaler (Max Planck Institute)
  • Supervisor: Angel Rubio (Max Planck Institute)


Session #4


Density-driven correlations in ensemble density-functional theory

  • Presenter: Filip Cernatic (Université de Strasbourg)
  • Introduction by: Sajanthan Sekaran (Université de Strasbourg)
  • Supervisor: Emmanuel Fromager (Université de Strasbourg)

Householder transformed density matrix functional embedding theory

  • Presenter: Sajanthan Sekaran (Université de Strasbourg)
  • Introduction by: Sajanthan Sekaran (Université de Strasbourg)
  • Supervisor: Emmanuel Fromager (Université de Strasbourg)

Exchange-correlation density functionals with spin-density accuracy for open shells

  • Presenter: Benjamin J. Pearce (Durham University)
  • Introduction by: Timothy James Callow (Helmholtz-Zentrum Dresden-Rossendorf)
  • Supervisor: Nikitas Gidopoulos (Durham University)

Towards a density functional theory of molecular fragments

  • Presenter: Víctor Chávez (Purdue University)
  • Introduction by: Adam Wasserman (Purdue University)
  • Supervisor: Adam Wasserman (Purdue University)

Adiabatic connection approaches to thermal density functional theory

  • Presenter: Brittany Harding (University of California, Merced)
  • Introduction by: Juri Grossi (University of California, Merced)
  • Supervisor: Aurora Pribram-Jones (University of California, Merced)


Session #5


DFT Surrogate modeling with the Materials Learning Algorithms (MALA) – Theoretical Background

  • Presenter: Lenz Fiedler (Helmholtz-Zentrum Dresden-Rossendorf)
  • Introduction by: Timothy James Callow (Helmholtz-Zentrum Dresden-Rossendorf)
  • Supervisor: Attila Cangi (Helmholtz-Zentrum Dresden-Rossendorf)

Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals

  • Presenter: Kanun Pokharel (Tulane University)
  • Introduction by: James Furness (Tulane University)
  • Supervisor: Jianwei Sun (Tulane University)

Statistical learning of electron dynamics in molecular systems

  • Presenter: Karnamohit Ranka (University of California, Merced)
  • Introduction by: Sapana Soni (University of California, Merced)
  • Supervisor: Christine Isborn (University of California, Merced)


Session #6


Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited State Energies, Geometries and Dynamics

  • Presenter: Coraline Tao (Yale University)
  • Introduction by: Saswata Roy (Yale University)
  • Supervisor: Sharon Hammes-Schiffer (Yale University)

Exchange-correlation kernels with density-based ingredients

  • Presenter: Santosh Neupane (Temple University)
  • Introduction by: Niraj Nepal (Temple University)
  • Supervisor: Adrienn Ruzsinszky (Temple University)