The Ab Initio Quantum Materials Group

When we bring together a large number of particles, a collective behavior emerges that is very different from the behavior of the individual particles. This emergence, beautifully summarized by Anderson's phrase 'More is different', gives rise to exotic fascinating new physics. At the Ab Initio Quantum Materials Group (AIQM), we work towards finding answers to questions related to emergent phenomena in condensed matter that can be exploited for practical applications in quantum technologies. We strive for high accuracy and strong predictive power and our computational approaches are a bridge between theory and experiment. We develop and use first-principles methods beyond density functional theory (DFT) that are based on many-body perturbation theory. We do not only want to reproduce existing experiments, but also to predict the results of experiments that have not been performed yet. Our methods demonstrate exceptional accuracy in predicting experimental results like those from angle-resolved photoemission spectroscopy (ARPES), momentum-resolved electron energy loss spectroscopy (k-EELS), and inelastic neutron scattering (INS).

The AIQM group is part of the Institute for Theoretical Physics (ITFA), a division of the Institute of Physics (IoP) of the University of Amsterdam (UvA). Most of our work is based on the all-electron code SPEX. We are a Research Team of the European Theoretical Spectroscopy Facility (ETSF) and a member of the Dutch Research School of Theoretical Physics (DRSTP).

The DIAGRAMS initiative

Diagrammatic all-electron Green-function methods for advanced materials simulations.

Coming soon.

Members
Irene Aguilera

Irene Aguilera

Group leader, website

ORCID: 0000-0002-6542-3667

ResearcherID: E-9677-2013

First-principles, many-body methods for functional quantum materials

Farhan Tanzim

Farhan Tanzim

PhD thesis

GW calculations of magnetic topological insulators (TIs)

Weiyi Guo

Weiyi Guo

PhD thesis

Strongly-correlated topological materials

Marie Tardieux

Marie Tardieux

PhD thesis (shared with Anna Isaeva, TU Dortmund, Germany)

Structural and magnetic properties of magnetic TIs from DFT and experiment

Martina Piccamiglio

Martina Piccamiglio

Master thesis

First-principles calculations of topological magnons in 2D CrI3

Former Members

Anna Heikamp

Anna Heikamp

Bachelor thesis, 2025 (Double bachelor Physics and Mathematics, shared with Chris Stolk, UvA and Christoph Friedrich, Forschungszentrum Jülich, Germany)

Calculation of the optical absorption spectrum of real materials from an iterative Lanczos-Haydock Bethe-Salpeter method

Pepijn van Daalen

Pepijn van Daalen

Bachelor thesis, 2025

Quasiparticle Fermi surfaces of the Fermi arcs of PtBi2

Ieke Snel

Ieke Snel

Bachelor thesis, 2025

Structural and electronic properties of magnetic TI candidates MSb2Te4 (M=V, Cr, Mn, Fe)

Kevin Veenboer

Kevin Veenboer

Bachelor thesis, 2025

Electronic structure of 2-dimensional CrI3: A platform for topological magnons

June Groothuizen

June Groothuizen

Master thesis, 2024

Many-body calculations of excitonic insulator TiSe2

Thomas Mersie

Thomas Mersie

Bachelor thesis, 2024 (shared with Anna Isaeva, TU Dortmund, Germany)

Li-MnSb2Te4: A candidate for high-temperature quantum anomalous Hall effect

Mees Janmaat

Mees Janmaat

Bachelor thesis, 2023 (shared with Christoph Friedrich, Forschungszentrum Jülich, Germany)

All-electron band unfolding: development and applications

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