Bayesian regression for
multi-level machine-learned potentials

Subproject P03

The first-principles description of the properties of multi-component metal oxides is an exceedingly challenging problem. The reasons are that the configurational space grows exponentially with the number of species and standard Density Functional Theory (DFT) is often not accurate enough. The long-term objective of P03 is to accelerate first-principles calculations by developing machine-learning approaches for the description of the interatomic forces, Born effective charges, and other tensorial properties of multivalent oxides. The project will rely on kernel-based methods and Bayesian inference to implement fully automatic “on-the-fly” learning.

In the first project period, we will develop machine-learned force fields (MLFF) for DFT and DFT+U, whereby the number of components in the FF will be gradually increased. A concise framework for learning tensorial properties will be implemented. We will use this to simulate infrared spectra of oxide materials, which can be readily compared to the finite-temperature spectra measured by the experimental groups.

The difference between DFT and hybrid functionals will be machine-learned to go beyond semi-local functionals (Delta-learning). The long-term perspective is to extend this approach to highly accurate beyond-DFT methods, such as the random phase approximation and quantum chemistry (coupled cluster) methods. Although kernel-based methods are exceedingly accurate, they are often less efficient than NN. We will collaborate with other projects to recast the on-the-fly trained FF into NN potentials to address this issue.

Georg Kresse


The main research efforts of the group are directed towards the development of quantum-mechanical tools for atomic-scale simulations of properties and processes in materials and the application of these methodologies to key areas of condensed matter physics and materials research. An important pillar of the research is the Vienna Ab initio Simulation Package (VASP), a general-purpose ab initio code for solving the many-electron Schrödinger equation. The code is among the world leaders in its field, with more than 3500 licensees worldwide. We have expertise with simulations for a vast number of properties using many different techniques:

  • Density functional theory (DFT), including spin and non-collinear DFT
  • Linear response theory to calculate phonons and dielectric properties
  • Hartree-Fock techniques and many flavors of hybrid functionals
  • Many-body perturbation theory, including GW and Bethe-Salpeter
  • Wavefunction-based correlated methods (Møller-Plesset perturbation theory)
  • Surface science, including growth and oxide formation
  • Simulation of nanostructures
  • Semiconductor physics: charge trapping, polarons
  • Electronic excitations
  • Defect energies in extended systems

For TACO, we will adapt our machine-learning techniques to tensorial properties and correlated wavefunction techniques. These techniques are directly integrated into VASP and allow to accelerate finite-temperature simulations by many orders of magnitudes.


Georg Kresse

Sylwia Gutowska

Payal Wadhwa

Carolin Faller PhD Student, Student Representative 22–24

Bernhard Schmiedmayer
PhD Student

Former Members

Carla Verdi

Peitao Liu


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On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations

Jinnouchi, Ryosuke; Miwa, Kazutoshi; Karsai, Ferenc; Kresse, Georg; Asahi, Ryoji

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations

Journal Article

In: The Journal of Physical Chemistry Letters, vol. 11, no. 17, pp. 6946–6955, 2020.

Abstract | Links | BibTeX | Tags: P03, pre-TACO


Polaron-Driven Surface Reconstructions

Reticcioli, Michele; Setvin, Martin; Hao, Xianfeng; Flauger, Peter; Kresse, Georg; Schmid, Michael; Diebold, Ulrike; Franchini, Cesare

Polaron-Driven Surface Reconstructions

Journal ArticleOpen Access

In: Physical Review X, vol. 7, no. 3, pp. 031053, 2017.

Abstract | Links | BibTeX | Tags: P02, P03, P07, pre-TACO

12 entries « 2 of 2 »