Academia

Fraunhofer Insti­tute for Mecha­nics of Materials

The Materi­als Modeling Group at the Fraunhofer Insti­tute for Mecha­nics of Materi­als conducts atomi­stic compu­ter simula­ti­ons to deter­mine the chemi­cal and physi­cal proper­ties of metal­lic and ceramic materi­als. To this end, accurate and effici­ent classi­cal numeri­cal methods such as density functional theory are applied and further develo­ped, while new approa­ches based on quantum compu­ting are also being inves­ti­ga­ted. These methods aim to enable faster and more accurate predic­tions of material proper­ties compared to conven­tio­nal compu­ta­tio­nal techniques.

Research

  • Quantum algorithms for the simula­tion of stron­gly corre­la­ted electrons, parti­cu­larly in energy materi­als for batte­ries and fuel cells
  • Quantum algorithms for solving partial diffe­ren­tial equations in materi­als simulation
  • Error mitiga­tion methods for NISQ and early fault tolerant quantum hardware

Contact

Daniel F. Urban

Head of the Atomi­stic Simula­tion and Quantum Compu­ting Group

Website

Freiburg

Activities

QUBE: Develo­p­ment of quantum algorithms for calcu­la­ting the spectral proper­ties of solid-state materi­als with stron­gly corre­la­ted electron systems

QUBE: Quantum algorithm develo­p­ment, bench­mar­king, and resource estima­tion for materi­als simula­tion with practi­cal user benefits on NISQ quantum computers

BMBF-funded colla­bo­ra­tive project: Two quantum algorithms are being develo­ped to replace the most compu­ta­tio­nally deman­ding and limiting compo­nent of classi­cal Dynami­cal Mean Field Theory (DMFT) for corre­la­ted electron systems. One approach is based on the simula­tion of time evolu­tion, while the other employs an itera­tive hybrid method using Lanczos tridia­go­na­liza­tion of the Hamil­to­nian operator.

Get more information

KQCBW 25: Quantum assis­ted classi­cal diago­na­liza­tion algorithms for excita­tion energies of corre­la­ted electron systems

Compe­tence Center for Quantum Compu­ting Baden-Württem­berg – Algorithm Development

Building on the Quantum Selec­ted Confi­gu­ra­tion Inter­ac­tion (QSCI) and Subspace Quantum Diago­na­liza­tion (SQD) methods, the quantum compu­ter is used to deter­mine an effici­ent basis for the classi­cal repre­sen­ta­tion of the Hamil­to­nian opera­tor, which is subse­quently diago­na­li­zed using classi­cal compu­ta­tio­nal methods.

KQCBW 25: Solving partial diffe­ren­tial equations in fluid mecha­nics through Schrö­din­ge­riza­tion on quantum computers

Compe­tence Center for Quantum Compu­ting Baden-Württem­berg – Algorithm Development

The Schrö­din­ger equation can be simula­ted very effici­ently on quantum compu­ters. There­fore, this project inves­ti­ga­tes how equations from fluid mecha­nics can be trans­for­med into this form and how the resul­ting quantum circuits can be optimi­zed and imple­men­ted on quantum hardware.

QPoly­Deg: Quantum simula­tion of UV induced degra­da­tion proces­ses in polymers

Quantum compu­ting for the simula­tion of UV induced polymer degradation

BMFTR-funded colla­bo­ra­tive project: UV induced degra­da­tion of polymers requi­res a detailed under­stan­ding of the electro­nic many body states within the polymer system, parti­cu­larly excited states. The aim of this project is to develop effici­ent quantum algorithms to deter­mine these states with high accuracy and to identify the most proba­ble degra­da­tion pathways from the large number of possi­ble processes.

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