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ADF modeling suite - Functionality - The periodic DFT: BAND

  • Structure and Reactivity

    • geometry optimization (including lattice parameters)

    • Transition State search

    • phonons and frequencies

PES for H2 on three-layer platinum slab for study on dissociative adsorption and direct absorption

  • Model hamiltonians

    • continuously updated list of modern and conventional exchange-correlation functionals, including meta-GGAs, dispersion corrections, and model potentials (e.g. GLLB-sc for band gaps)

    • relativistic effects (ZORA and spin-orbit coupling) for optimizations and spectroscopy

    • COSMO solvation to model surface-interface effects

    • static homogeneous electric field for surfaces and polymers

The band gaps of MoWSeS monolayers are unaffected by field strengths upto 2 V Å−1(left). 2D periodic boundary conditions, without artificial repetition of the surface in the third dimension, allows for proper polarization across the MoS2 surface (right)

  • Spectroscopy

    • NMR shielding tensors and chemical shifts

    • ESR (EPR) g-tensor and hyperfine A-tensor, NQCC (EFG), Q-tensor

    • Time-dependent DFT: frequency-dependent dielectric functions (including metals), Vignale-Kohn functional, electron energy loss function (EELS)

  • Accuracy and efficiency

    • true 2D (surface) and 1D (polymers) periodicity, avoiding costly and inaccurate slab-gap approaches

    • numerical and Slater atomic orbitals

    • Z = 1 to 118, all electron, frozen-core, nonrelativistic and relativistic

    • SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse

    • parallelization

  • Chemical Bond Analysis tools

    • Energy decomposition analysis of chemical bonds, built from fragments

    • atoms in molecules (AIM), Electron Localization Function (ELF), deformation density, orbital plots

    • Mulliken, Voronoi, and Hirshfeld charges, form factors (X-ray structures)

    • density of states (DOS) analyses: total DOS, partial DOS, local DOS (for STM plots)

    • smooth band structure plots, phonon dispersion curves with Brillouin Zone visualization, Fermi surfaces

To find more information about ADF Modeling Suite please visit SCM web page.