DFT and Models 2021

June 7-16, 2021, hosted by IIT Genova, Italy

Psi-k School "Bridging first-principles
calculations and effective Hamiltonians"

We thank Psi-k Charity for the support of this activity. The registration is free of charge.


Primary Psi-k Working Group WG C3: Magnetism and spintronics


  • Sergey Artyukhin
  • This email address is being protected from spambots. You need JavaScript enabled to view it.
  • Italian Institute of Technology, Genova, Italy
  • Peng Chen
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  • University of Arkansas, Fayetteville, USA

Event Schedule

date\time Europe Austin Beijing New York  
Mon, June 7 14:00-15:00 7:00-8:00 20:00-21:00 8:00-9:00 Roser Valenti, Extraction of low-energy effective spin models from ab-initio and applications
  15:00-16:00 8:00-9:00 21:00-22:00 9:00-10:00 Oswaldo Dieguez, Landau models for epitaxial ferroelectric oxide films from electronic structure calculations
Tue, June 8 15:00-16:00 8:00-9:00 21:00-22:00 9:00-10:00 contributed presentations
16:00-17:00 9:00-10:00 22:00-23:00 10:00-11:00 Laurent Bellaiche, Model Hamiltonians for ferroelectrics, antiferroelectrics and multiferroics
Wed, June 9 14:00-15:00 7:00-8:00 20:00-21:00 8:00-9:00 Hongjun Xiang, Effective models from DFT: four-state method and beyond
  15:00-16:00 8:00-9:00 21:00-22:00 9:00-10:00 Stefano Sanvito, High-throughput magnetic materials screening
  16:00-17:00 9:00-10:00 22:00-23:00 10:00-11:00 Changsong Xu, Tutorial on 4-state method in anisotropic magnetic system
Thu, June 10 14:00-15:00 7:00-8:00 20:00-21:00 8:00-9:00 Sergey Streltsov, Orbitals in condensed matter physics: Basics and Recent Progress
  15:00-16:00 8:00-9:00 21:00-22:00 9:00-10:00 Peng Chen, Tutorial on Effective Hamiltonians with LINVARIANT code
  16:00-17:00 9:00-10:00 22:00-23:00 10:00-11:00 Hongjian Zhao, Understanding noncollinear magnetic structures from symmetry point of view
Fri., June 11 14:00-15:00 7:00-8:00 20:00-21:00 8:00-9:00 Eric Bousquet, Non-collinear magnetism from DFT: magnetic interactions and magnetoelectric response
  15:00-16:00 8:00-9:00 21:00-22:00 9:00-10:00 Dominik Juraschek nonlinear phonon dynamics from first principles
  16:00-17:00 9:00-10:00 22:00-23:00 10:00-11:00 Sobhit Singh, tutorial on pyprocar
Mon., June 14 14:00-15:00 7:00-8:00 20:00-21:00 8:00-9:00 Nicola Marzari Limitations of DFT+U, extended Hubbard
  15:00-16:00 8:00-9:00 21:00-22:00 9:00-10:00 Iurii Timrov, tutorial on extended Hubbard (materials)
  16:00-17:00 9:00-10:00 22:00-23:00 10:00-11:00 Philippe Ghosez, From first-principles data to predictive second-principles lattice models : the MULTIBINIT initiative
Tue., June 15 14:00-15:00 7:00-8:00 20:00-21:00 8:00-9:00 Ingrid Mertig, Topological properties and transversal transport coefficients
  15:00-16:00 8:00-9:00 21:00-22:00 9:00-10:00 Sergey Nikolaev, The Hubbard model from DFT and its application to quantum materials
  16:00-17:00 9:00-10:00 22:00-23:00 10:00-11:00 Andrey Leonov, Modelling magnetic skyrmions
Wed, June 16 14:00-16:00 7:00-9:00 20:00-22:00 8:00-10:00 contributed talks:
Wed, June 16 14:00-14:15 7:00-7:15 20:00-20:15 8:00-8:15 Ryota Ono, Magnetically induced ferroelectricity in spin-1/2 Ba2CuGe2O7
14:15-14:30 7:15-7:30 20:15-20:30 8:15-8:30 Raihan Ahammed, Ultrahigh Out-of-Plane Piezoelectricity Meets Giant Rashba Effect in 2D Janus Monolayers and Bilayers of Group IV Transition Metal Tri-Chalcogenides
  14:30-14:45 8:30-8:45 21:30-21:45 9:30-9:45 Amit Chauhan, Exploration of Trivial and Non-trivial electronic phases, and Collinear and Non-collinear Magnetic phases in low-spin d5 perovskites
  14:45-15:00 8:45-9:00 21:45-22:00 9:45-10:00 David O'Regan, The partner of the Hubbard U: interpretation of Hund’s J in DFT+U methods, linear-response calculations for J, and the results to expect
15:00-15:15 8:00-8:15 21:00-21:15 9:00-9:15 Louis Ponet, Multiferroic crankshaft in GdMn2O5
15:15-15:30 8:15-8:30 21:15-21:30 9:15-9:30 Xin WANG, Finite-temperature dynamics in cesium lead iodide
15:30-15:45 8:30-8:45 21:30-21:45 9:30-9:45 Ramesh Kumar, Topological Phase Transition using External Pressure
15:45-16:00 8:45-9:00 21:45-22:00 9:45-10:00 Sujoy Datta, Spin Hall Conduction in Simple 2D Systems
  16:30-17:00 9:30-10:00 22:30-23:00 10:30-11:00 Sergey Artyukhin, Closing remarks; Peng Chen, Contributed presentation awards


First-principles calculations (DFT, DMFT) are very successful in describing materials at a unit cell scale. Simplified models have often inspired these approaches and have a great pedagogical value, as well as enable modelling at larger scales, where the performance of functional materials is often defined. For instance, switching of ferroic materials is determined by the dynamics of their complex domain arrangements, and novel electronic and memory devices are being developed using domain walls and skyrmions in non-collinear magnets and multiferroics. Recent developments of Wannier function-based methods, including computation of topological invariants and electoron phonon coupling, as well as density functional perturbation theory approaches for treating gradients of strains and other order parameters, enable the computation of coefficients of complex models. Methods for automatic determination of model parameters from DFT are being developed. Notably Scale-Up allows to automatically generate and simulate an atomistic model representing structural distortions, strains and selected electronic degrees of freedom. Multibinit project aims to bridge Abinit DFT code and atomistic models. L-Invariant uses symmetry to derive a Landau-type model and performs automatic generation of DFT data set, subsequent fitting of the model parameters and Monte-Carlo and phase-field simulations of the models. The proposed school aims to provide the students with the review of important phenomena in solid state physics, modeling approaches, ab-initio methodology and practical sessions that combine first-principles and model calculations on realistic materials. Topic will include elastic and ferroelectric properties, magnetic exchanges, particularly in materials with strong spin-orbit coupling, interactions between (uniform and nonuniform) strains, structural and magnetic order parameters, finite-temperature properties, basics of strongly correlated electrons and electron-phonon interactions.

Event Programme

Structural orders

Contact Information
  • This email address is being protected from spambots. You need JavaScript enabled to view it.

  • Istituto Italiano di Tecnologia, Genova, Italy

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