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versatile

Versatile

Molecules - Clusters
Nanostructures
Surfaces - Solids - Liquids

precise and accurate

Precise and Accurate

Density Functional Theory
Many-Body Methods
Quantum Chemistry

scalable

Scalable

From Laptops to
Highest-Performance
Computers

Highlights

Advancing charge transport calculations in anharmonic materials

Case Study 10 Feb 2025

Shown are benchmark results for the largest periodic structures considered. Average runtimes to evaluate the HSE06 exchange operator (blue bars) and the ELPA two-stage eigenvalue solver (red bars) per self-consistent field iteration are shown.

          Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms
        

Case Study 15 Jul 2024

Schematic of the TRHu(ST) method used in this work to predict crystal form stability

Redefining the state of the art in crystal free energy calculations

Case Study 20 Mar 2024

Scheme of TERS spectroscopy

Single molecule signatures from tip-enhanced Raman scattering

Case Study 05 Mar 2024

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