Igor Di Marco

Researcher at Department of Physics and Astronomy; Materials Theory

+46 18 471 58 56
Visiting address:
Ångströmlaboratoriet, Lägerhyddsvägen 1
Postal address:
Box 516
751 20 UPPSALA

Short presentation

I am a researcher in computational physics and condensed matter theory. In particular, I work on computational methods to determine electronic and magnetic properties of strongly correlated materials.


I received my PhD in condensed matter theory in 2009 from the Radboud University of Nijmegen, in the Netherlands. Since 2009 I have been working at Uppsala University, first as a postdoctoral fellow and then as a researcher. In 2017, I took a temporary leave to lead a small group at the Asia-Pacific Center for Theoretical Physics, in South Korea. My research interests are focused on understanding systems with strongly correlated electrons, and in particular on developing computational tools to describe them. I have devoted several years of research to investigate how the many-body effects associated to the strong Coulomb repulsion between localised electrons can be treated in solids or smaller systems. My final goal is to contribute to the development of electronic structure methods with real predictive abilities.


My research interests include the development of computational methods to describe the electronic structure of solids. My favorite techniques are density-functional theory (DFT) and dynamical mean-field theory (DMFT). I am one of the main developers of the all-electron DFT code RSPt, which is a joint project across Sweden, USA and France. RSPt is based on the full-potential linearized muffin-tin orbitals (FP-LMTO) method and has proven to be among the most accurate codes to solve the Kohn-Sham problem in solids [1]. I gave a major contribution to the development of the DFT+DMFT part of RSPt, including:

  • the main computational scheme, with full self-consistence over electron density and self-energy and tools for extracting total energies and interatomic exchange parameters [2, 3, 4, 5];

  • various impurity solvers (SPTF, Hubbard I approximation, exact diagonalization) [6, 7];

  • various methods for the analytical continuation of Green's functions and susceptibilities [8, 9].

Among materials, my interest are focused mainly on magnetic materials or systems with strongly correlated electrons. My most important projects include:

  • the study of the role of electronic correlations on the magnetic properties and the photoemission spectra of the late transition metals, Fe, Co and Ni (bulk and surfaces) [2, 5, 10, 11, 12] ;

  • the analysis of the nature of the excitation spectra of the late transition metals monoxides [7, 16] and of the prototypical dilute magnetic semiconductor (Mn,Ga)As, including its consequences on the mechanisms leading to the magnetic order [13];

  • the formulation of a unified theoretical framework for describing the physics of the elemental lanthanides, ranging from cohesive and magnetic properties to magnon spectra and photoemission spectra [14];

  • the prediction of a new family of 2-dimensional materials forming from layered transition metals carbides [15].

I am currently working on X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS).


Recent publications

All publications




Igor Di Marco