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Computational Electronic Structure Theory (CEST)

The Computational Electronic Structure Theory Group is developing electronic structure and machine learning methods and applies them to pertinent problems in material science, surface science, physics, chemistry and the nano sciences.
CEST group photo

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The electronic structure gives us an atomistic view on matter that is important for many applications. Examples are materials for clean energy production, light-emitting devices (LEDs) or information and communication technologies (ICT). Perturbing the electronic structure, as done in spectroscopy, reveals more information about matter. We develop and use theoretical spectroscopy methods to probe the properties of molecules, molecules on surfaces, nanostructures, as well as semiconductors and their surfaces. We also investigate data as new resource in materials science. We participate in the development of a large scale materials database and study the potential of database driven materials science.

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For more information, see the Publications list. To learn more about the CEST group, see Members.

Theory and method development

People involved: Marc DvorakDorothea Golze

The CEST group is developing computational electronic structure theory and machine learning methods to solve pertinent problems in physics, chemistry and materials science. Our method development facilitates a better description of matter and unlocks new applications. However, new systems pose new challenges, which again require new method development.

We mainly work with quantum mechanical first principles. For the atomic and electronic structure we use density-functional theory (DFT) and for excited states (theoretical spectroscopy) Green's function methods, such as the GW approach. On the DFT side, we actively develop hybrid density-functionals that mitigate self-interaction errors, while staying computationally tractable. On the Green's function side, we are investigating approaches that go beyond GW such as second-order screened exchange self-energies. We also seek the connection between DFT and many-body Green's functions theory to devise advanced density-functionals, for example functionals that lead us beyond the random-phase approximation (RPA).

Some of our current projects are:

Core level spectroscopy is a powerful tool to characterize molecules, liquids and adsorption processes at surfaces. Accurate computational methods to predict core excitations are important for the interpretation of experimental results. However,  the reliable computation of core levels remains a challenge. We are developing new approaches to predict core level spectra for molecular systems.

Strongly-correlated electrons are those which cannot be described by independent particle methods like DFT. Besides their importance to fundamental physics, strongly-correlated materials are becoming increasingly relevant for technological applications. We are researching new approaches to strong correlation that combine the best features of many different theories.

For wide dissemination, we implement most of our developments into the Fritz Haber Institute ab initio molecular simulations package (FHI-aims). If you are interested in using FHI-aims for your own work or if you would like to contribute to FHI-aims, please contact us.

More on machine learning methods is given on the Machine Learning page.

Related publications:

Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions, M. Dauth, F. Caruso, S. Kümmel, and P. Rinke, Phys. Rev. B 93, 121115(R) (2016)

Random-phase approximation and its applications in computational chemistry and materials science, X. Ren, P. Rinke, C. Joas, and M. Scheffler, J. Mat. Sci 47, 7447 (2012)

For more information please contact Patrick Rinke.

Hybrid perovskite photovoltaics

People involved: Jari JärviAzimatu SeiduDawei Wang and Jingrui Li

Hybrid perovskites are a novel materials class that has surprised the photovoltaic community with its rapid efficiency increase. Since their discovery in 2012, the light-to-energy conversion efficiency of hybrid perovskite photovoltaic cells (HPPVs) doubled and rose to 22% mark - approaching conventional inorganic-based single-junction cells such as CdTe, CIGS, and polycrystalline Si. HPPVs are promising for emergent solar-cell technologies not only because of their high efficiencies, but also their low production cost and structural flexibility.

Our group is modelling HPs (CH3NH3PbI3 and other isostructural halide perovskites) and HP-based model systems to understand the materials properties and fundamental processes. The ultimate aim is to support the design of novel hybrid photoactive materials. We use density-functional theory (DFT) and DFT-based atomistic thermodynamics to investigate the atomic structure and motion (including phase transition), electronic structure, charge-transport processes as well as surface and interface physics and chemistry. We are also establishing a multiscale approach to model the structural complexity of hybrid perovskites (as a result of the irregular alignment of CH3NH3 dipoles at finite temperatures) and its impact on the materials properties.

Related summer projects:

Quantum mechanical exploration of solar technologies (2016)

Related publications:

Pair modes of organic cations in hybrid perovskites: Insight from first-principles calculations of supercell models, J. Li, J. Järvi and P. Rinke, arXiv:1703.10464.

Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction, J. Li and P. Rinke, Phys. Rev. B 94, 045201 (2016).

For more information please contact Jingrui Li.

Data driven materials science

For materials scientists, recent technological developments in big data and AI provide unprecedented opportunities for materials discovery and design. Nevertheless, the field of big data driven materials science is still in its infancy, with few players and limited applications. Taking advantage of big data in this area will require a paradigm shift in the institutions, culture and practices of science.


To address how novelty in science emerges, and what dynamic processes spur its development from margins to mainstream, this project conducts a unique,interdisciplinary and real-time inquiry into the development of this new trend in science from margins to mainstream, and its effects on the practices, culture and identity of material scientists.

If you are interested in the implications and/or applications of data driven materials science in education, research or industry, please contact us.

People involved: Amber Geurts

Novel Materials Discovery Laboratory (NOMAD)

Our group is also involved in the Novel Materials Discovery (NOMAD) Laboratory. In NOMAD we are developing a materials encyclopedia and data-analytics tools for materials exploration and discovery. Currently the NOMAD database already contains over 40 million total energy calculations and we are actively developing parsers to upload data  from a variety of different electronic structure codes. 

People involved: Lauri Himanen


Hybrid interfaces

Research into future technologies has come to focus on miniature multi-material devices, with the intent of harnessing quantum mechanical phenomena to perform an automated function such as generating signals or separating atoms or charges. Organic and inorganic materials are frequently employed side-by-side to take advantage of their unique capabilities. While the properties of these bulk materials are known, it is not always possible to predict or measure what occurs at the boundary between them inside a device. 

Graphene Interface Nanostructures and Properties
Graphene is an immensely versatile material, but future applications will depend on how well it will interface with molecular or crystalline materials. In the study of F4TCNQ/graphene/Ir(111), we are researching the many-body physics of strongly-interacting molecular states coupled to a continuum of weakly-interacting states in graphene.

People: M. Dvorak, collaboration with P. Liljeroth (Aalto, Finland).

Organic/inorganic thin film interface optimisation
We are applying artificial intelligence (AI) methods for complex optimization to learn the interface structure of C60 molecules on the (101) surface of TiO2 anatase. These materials are frequently used in optoelectronic devices; by optimising the interface structure and properties, we aim to improve the efficiency of organic-based solar cells.

People: M. Todorović, H. Paulamäki, V. Parkkinen, collaboration with M. U. Gutmann (Edinburgh, UK) and J. Corander (Oslo, Norway).


Oligothiophenes at nano-structured surfaces
Oligothiophenes are promising materials for optoelectronic devices. To increase device performance, we must understand how molecular packing structure in devices affects the electronic properties of the material. We investigate the packing structure and the electronic properties of α-sexithiophene on the nanostructured Au(100) surface by combining DFT calculations with experimental STM measurements.

People: L. Scarbath-Evers, M. Todorović, collaboration with D. Sebastiani  (Halle, Germany).


Our group is part of the Collaborative Research Centre (SFB 951) Hybrid Inorganic/Organic Systems for Opto-Electronics (HIOS) of the German Science Foundation.  


Related publications:

Integer versus fractional charge transfer at metal(/insulator)/organic interfaces: Cu(/NaCl)/TCNE, O. T. Hofmann, P. Rinke, M. Scheffler and G. Heimel, ACS Nano 9, 5391 (2015).

Space Charge Transfer in Hybrid Inorganic-Organic Systems, Y. Xu, O. T. Hofmann, R. Schlesinger, S. Winkler, J. Frisch, J. Niederhausen, A. Vollmer, S. Blumstengel, F. Henneberger, N. Koch, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 111, 226802 (2013)

For more information please contact Milica Todorović.

Machine Learning in Materials Science

Machine learning is a branch of artificial intelligence and can be used as an efficient approach to predict many different properties of materials and surface stuctures. The idea is to develop a machine learning model that learns effectively from information already available for thousands of other materials by creating statistically optimized relationships between the given data. Once the model is trained sufficiently, it can make predictions for new materials with almost the same accuracy as conventional computational methods, but in only a fraction of the time and with a fraction of the computational effort. Machine learning is therefore a useful tool to speed up the quest for improved and novel materials.


Bayesian Optimisation Structure Search (BOSS)


We coupled total energy atomistic simulation methods with the Bayesian Optimization artificial intelligence technique to learn complex energy landscapes, stable structures and favourable properties. This has allowed us to understand large-scale interface configurations between organic molecules and crystalline substrates used in thin-film electronic devices.

People involved: Milica TodorovićHenri Paulamäki


Machine Learning Methods for Spectra of Novel Materials


The aim of this project is to develop machine learning models based on kernel ridge regression and deep neural networks that utilize the abundance of already available theoretical and experimental spectroscopic data. The models will be able to make instant predictions of spectra at negligible computational cost, thereby greatly accelerating the spectroscopic analysis of chemical structures and the discovery of entirely new materials.

People involved:  Annika StukeMilica Todorović


The Novel Materials Discovery Laboratory


Our group is also involved in building the Novel Materials Discovery (NOMAD) Laboratory, which provides homogenized data for machine learning applications and and a notebook environment and software tools for running machine learning tasks on this data.

People involved: Lauri Himanen

Latest publications

Computational Electronic Structure Theory, Department of Applied Physics

Robust Stability of Efficient Lead-Free Formamidinium Tin Iodide Perovskite Solar Cells Realized by Structural Regulation

Publishing year: 2018 Journal of Physical Chemistry Letters
Department of Applied Physics, Surfaces and Interfaces at the Nanoscale, Computational Electronic Structure Theory

Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials

Publishing year: 2018 npj Computational Materials
Aalto University, Department of Applied Physics, Computational Electronic Structure Theory

Making Music, Making Society

Publishing year: 2018 CULTURAL SOCIOLOGY
Atomic Scale Physics, Department of Applied Physics, Theory of Quantum Matter (TQM), Computational Electronic Structure Theory

Interplay between Yu-Shiba-Rusinov states and spin-flip excitations on magnetic impurities on superconducting NbSe2 substrate

Publishing year: 2018
Department of Applied Physics, Computational Electronic Structure Theory

Multi-scale model for the structure of hybrid perovskites

Publishing year: 2018 New Journal of Physics
Department of Applied Physics, Department of Electrical Engineering and Automation, Computational Electronic Structure Theory

Core-Level Binding Energies from GW

Publishing year: 2018 Journal of Chemical Theory and Computation
Department of Applied Physics, Computational Soft and Molecular Matter, Computational Electronic Structure Theory, Department of Electrical Engineering and Automation

Silver-Stabilized Guanine Duplex

Publishing year: 2018 Journal of Physical Chemistry Letters
Department of Applied Physics, Computational Electronic Structure Theory, Computational Soft and Molecular Matter

Optical properties of silver-mediated DNA from molecular dynamics and time dependent density functional theory

Publishing year: 2018 International Journal of Molecular Sciences
Department of Management Studies, Department of Applied Physics, Computational Electronic Structure Theory

A book review of: The crisis of journalism reconsidered

Publishing year: 2018 Technological Forecasting and Social Change
Department of Applied Physics, Computational Electronic Structure Theory

Activation Energy of Organic Cation Rotation in CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> and CD<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>

Publishing year: 2018 Journal of Physical Chemistry Letters
More information on our research in the Research database.
Research database

Research group members

Xi Chen

Xi Chen

Department of Applied Physics
Academy Research Fellow

Marc Dvorak

Department of Applied Physics
Academy Postdoctoral Researcher

Lincan Fang

Department of Applied Physics
Doctoral Candidate

Dorothea Golze

Department of Applied Physics
Academy Postdoctoral Researcher

Jari Järvi

Department of Applied Physics
Doctoral Candidate

Jouko Lehtomäki

Department of Applied Physics
Doctoral Candidate

Jingrui Li

Department of Applied Physics
Postdoctoral Researcher
Olga Lopez Acevedo

Olga Lopez Acevedo

Department of Applied Physics
Academy Research Fellow

Esko Makkonen

Department of Applied Physics
Doctoral Candidate
Patrick Rinke

Patrick Rinke

Department of Applied Physics
Professor (Associate Professor)

Azimatu Seidu

Department of Applied Physics
Doctoral Candidate
Annika Stuke

Annika Stuke

Department of Applied Physics
Doctoral Candidate
Milica Todorovic

Milica Todorovic

Department of Applied Physics
Research Fellow

Guo-Xu Zhang

Department of Applied Physics
Visiting Professor