ELECTRONIC STRUCTURE THEORY WITH NUMERIC ATOM-CENTERED BASIS FUNCTIONS June 10 – June 12, 2026In-person participation at Center for Free Electron Laser Science (CFEL)Luruper Chaussee 149, 22761 Hambur...

FHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals.

The 2025 HybriD3 Theory Training Workshop will be held at Duke University on November 21 and 22, 2025. The workshop is aimed at graduate students and postdocs entering the field; senior undergraduate ...

Machine-learned interatomic potentials (MLIPs) have shown significant promise in predicting infrared spectra with high fidelity. However, the absence of general-purpose MLIPs capable of handling a wid...

Recent advances in machine learning force fields (MLFF) have significantly extended the capabilities of atomistic simulations. This progress highlights the critical need for reliable reference dataset...

Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly ben...

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Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry...

Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

YouTube video by MS1P e.V.

Scientific Data - The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations

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Recordings and Videos, including a live tutorial session, for the FHI-aims webinar series entry on the "FHI-aims Roadmap and Accurate Thermal and Electrical ...

FHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals.

Talks and hands-on tutorials of the FHI-aims webinar series entry on "Efficient dispersion-corrected hybrid DFT with FHI-aims"

FHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals.

Save the date(Calendar Entry / Zoom Link) Join us for this webinar, consisting of expert talks and interactive hands-on sessions, on efficient dispersion-corrected hybrid DFT for organic and hybrid organic-inorganic systems with FHI-aims. Hybrid density functionals, which incorporate a portion of exact exchange from Hartree-Fock theory, offer improved accuracy in electronic structure calculations compared to computationally cheaper, frequently used semilocal density functional...

YouTube video by MS1P e.V.

Save the date(Calendar Entry / Zoom Link) Join us for this webinar, consisting of expert talks and interactive hands-on sessions, on efficient dispersion-corrected hybrid DFT for organic and hybrid organic-inorganic systems with FHI-aims. Hybrid density functionals, which incorporate a portion of exact exchange from Hartree-Fock theory, offer improved accuracy in electronic structure calculations compared to computationally cheaper, frequently used semilocal density functional...

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk mat

FHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals.

Canadian Association of Theoretical Chemists