14:00 - 14:45 Registration
14:45 - 15:00 Welcome from the organizers
Session: Introduction to DFT+U and some examples of its applications
Chairman: José J. Baldovi
15:00 - 15:30 Iurii Timrov (Paul Scherrer Institut, Switzerland)
"Introduction to the workshop: History of DFT+U, goal of the workshop and more" (slides)
15:30 - 16:10 Myung-Joon Han (Korea Advanced Institute of Science and Technology, South Korea)
"Making DFT+U more practical: basis, double counting, interaction parameters, and their interplay" (slides)
16:10 - 16:40 Coffee Break
16:40 - 17:20 Adolfo Salgado-Casanova (Northwestern University, USA)
“DFT+U approaches: The case of LiMoO2” (slides)
17:20 - 17:40 Stefan Schären (Paul Scherrer Institut, Switzerland)
“First-principles study of NASICON Na-ion battery electrodes using advanced Hubbard functionals”
17:40 - 18:00 Valentina Sanella (Paul Scherrer Institut, Switzerland)
“First-principles study of layered Li-ion and Na-ion battery cathode materials using Hubbard functionals”
18:00 - 18:45 Discussion
20:00 Dinner
Session: Hubbard parameters from linear response theory and beyond
Chairman: Stefano de Gironcoli
09:00 - 09:40 Matteo Cococcioni (University of Pavia, Italy)
"Hubbard parameters from linear response: Theory and applications" (slides)
09:40 - 10:20 Ava Dean (University of York, United Kingdom)
“Hubbard U parameters from linear response: implementation into the CASTEP electronic structure package”
10:20 - 10:50 Coffee Break
10:50 - 11:30 Ziwei Chai (University of Zurich, Switzerland)
“Minimum tracking linear response Hubbard and Hund corrected density functional theory in CP2K” (slides)
11:30 - 12:10 Felix Sorgenfrei (Uppsala University, Sweden)
"Ab initio calculation of the effective core valence electron interaction parameter Upd for L-edge X-ray spectroscopy"
12:10 - 13:00 Discussion
13:00 - 14:00 Lunch
Session: Hubbard projectors and manifolds
Chairman: Francesco Aquilante
14:00 - 14:40 Harald Oberhofer (University of Bayreuth, Germany)
"Towards a self-consistent optimisation of Hubbard projector functions" (slides)
14:40 - 15:20 Amit Chaudhari (Cardiff University, UK)
“Machine learning generalised DFT+U projectors in a numeric atom-centred orbital framework”
15:20 - 15:50 Coffee Break
15:50 - 16:30 Eric Macke (University of Bremen, Germany)
"Hubbard manifolds in DFT+U: Are we getting them right?"
16:30 - 17:10 Piotr M. Kowalski (Forschungszentrum Juelich, Germany)
"DFT+U with Wannier functions as Hubbard projectors"
17:10 - 18:00 Discussion
18:00 - 19:30 Poster session (see the list of posters below)
20:00 Dinner
Session: Hubbard parameters from the constrained random phase approximation
Chairman: Matteo Cococcioni
09:00 - 09:40 Ferdi Aryasetiawan (Lund University, Sweden)
"The cRPA method: Bridging model and first-principles approaches" (slides)
09:40 - 10:20 Merzuk Kaltak (VASP Software GmbH, Austria)
"cRPA: The spectral method" (slides)
10:20 - 10:50 Coffee Break & group photo
10:50 - 11:30 Jae-Mo Lihm (Université catholique de Louvain, Belgium)
“Screened interactions from density functional perturbation theory for nonadiabatic electron-phonon coupling”
11:30 - 12:10 Alberto Carta (Paul Scherrer Institut, Switzerland)
"Cross comparing ab-initio methods for estimating the Hubbard U: cRPA vs. linear response"
12:10 - 13:00 Discussion
13:00 - 14:30 Lunch
Session: Many-body perturbation theory and other methods for strongly correlated electron systems
Chairman: Young-Woo Son
14:30 - 15:10 Takao Kotani (Tottori University, Japan)
"Quasiparticle self-consistent GW applied to spin fluctuations and multiplet excitations" (slides)
15:10 - 15:50 Masao Obata (Kanazawa University, Japan)
“Multi-GPU implementation for quasi-particle self-consistent GW calculation code: application on Type II superlattice InAs/GaSb” (slides)
15:50 - 16:20 Coffee Break
16:20 - 17:00 Tommaso Chiarotti (Caltech, USA)
"Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals"
17:00 - 17:40 David O'Regan (Trinity College Dublin, Ireland)
“Calculating linear response without inversion, the J parameter, and flat-plane based functionals” (slides)
17:40 - 18:30 Discussion
20:00 Dinner
Session: Hubbard parameters from the Hartree-Fock-based methods and beyond
Chairman: Stefano de Gironcoli
09:00 - 09:40 Marco Buongiorno Nardelli (University of North Texas, USA)
"Reformulation of DFT+U as a pseudohybrid Hubbard density functional" (slides)
09:40 - 10:20 Wooil Yang (Korea Institute for Advanced Study, South Korea)
"Comparison of ACBN0 and LRT, and Extension of eACBN0 to Fully Relativistic Regimes" (slides)
10:20 - 10:50 Coffee Break
10:50 - 11:30 Francesco Aquilante (Molcas, Switzerland)
"A quantum chemist's perspective on the Hubbard functionals"
11:30 - 12:10 Alfredo Pasquarello (École Polytechnique Fédérale de Lausanne, Switzerland)
"Determination of Hubbard U parameters through the piecewise linearity condition applied to defect states"
12:10 - 13:00 Discussion
13:00 - 14:30 Lunch
Session: The physics and importance of Hund's J
Chairman: David O’Regan
14:30 - 15:10 Roberta Poloni (CNRS Grenoble, France)
"DFT+U and DFT+U+J for spin-state energetics: understanding and correcting bias" (slides)
15:10 - 15:50 Lórien MacEnulty (Université catholique de Louvain, Belgium)
"Optimizing DFT+U+J for accurate energetics of magnetic systems" (slides)
15:50 - 16:20 Coffee Break
16:20 - 17:00 Andrew Burgess (Trinity College Dublin, Ireland)
"BLOR: A DFT+U functional derived from the flat plane condition" (slides)
17:00 - 17:40 Edward Linscott (Paul Scherrer Institut, Switzerland)
"Alternative linear response strategies: spin-resolution and orbital energy/ΔSCF equivalence" (slides)
17:40 - 18:30 Discussion
20:00 Dinner
Session: Noncollinearity, spin-orbit coupling, and magnetism in (TD)DFT+U
Chairman: Iurii Timrov
09:00 - 09:40 Javier Junquera (Universidad de Cantabria, Spain)
"Compatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals" (slides)
09:40 - 10:20 Alberto M. Ruiz (University of Valencia, Spain)
"Hubbard U and magnetism in 2D materials" (slides)
10:20 - 10:50 Coffee Break
10:50 - 11:30 Luca Binci (University of California, Berkeley, USA)
"Magnetic noncollinear DFT+Hubbard functionals and their application to spin excitations"
11:30 - 12:10 Hans-Christian Weissker (CINaM / CNRS, France)
“Optical Response of Silver Clusters of All Sizes from RT TDDFT+U calculations” (slides)
12:10 - 13:00 Discussion & Closing
Dr. Jakub Luštinec (Czech Technical University in Prague; Insitute of Physics of the Czech Academy of Sciences, Czech Republic)
“Electronic Structures of ferromagnetic Heusler Alloys Ni2MnX (Al, Ga, In) and Magnetic shape memory effect”
Dr. Nathalie Vast (Laboratoire des Solides Irradiés - CEA, France)
“Revisiting the Surface Plasmon and the Surface Electronic Excitation spectrum of gold with TDDFPT+U”
Dr. Andrei Shumilin (ICMol, University of Valencia, Spain)
“Gilbert Damping Derived from Ab Initio Spin Hamiltonians”
Dr. Benedikt Schoenauer (HQS Quantumsimulations GmbH, Germany)
“Effective spin-bath model Hamiltonians for real solids and molecules”
Ms. Nataliya Paulish (Paul Scherrer Institut, Switzerland)
“Databases of Fermi surfaces and de Haas-van Alphen oscillation frequencies from first principles simulations”
Mr. Ermanno Botti (Paul Scherrer Institut, Switzerland)
“Towards self-consistent electrostatic corrections for charged defects in Quantum Espresso”
Ms. Maria Andolfatto (Paul Scherrer Institut, Switzerland)
“A High-Throughput Study of Heterostructures with Polar Discontinuities”