Release Notes ADF Modeling Suite 2017

The SCM team is happy to announce the 2017 release of the ADF Modeling Suite, with many new features and improvements. Materials scientist will be excited by various improvements in the graphical interface (GUI), new features and performance. Chemists will enjoy new techniques for spectroscopic properties.

GUI improvements

  • Much faster drawing of big and periodic systems
    Easily visualize and handle thousands of atoms
  • More detailed insight in electronic structure of periodic systems:
    Band structures with special points, projected DOS and colored (fat) bands
  • Graphical interface for Quantum ESPRESSO
    Set up, run and visualize plane wave calculations. Automatically install the parallel binaries and pseudopotentials for Linux, MacOS and Windows.
  • Set up NEGF (spin) transport calculations and visualize results
    Study microelectronics and single-molecule transport. Based on the work from the Thijssen group (TU Delft) and Heine group (Leipzig). Full support for setting up NEGF transport calculations with BAND  and DFTB and visualizing results.
  • Build metallo-organic frameworks and covalent organic frameworks
    Optimize various MOFs and COFs and screen their properties, such as pore size and gas adsorption energies. Based on Addicoat, Coupry and T. Heine, AuToGraFS: Automatic Topological Generator for Framework Structures, J. Phys. Chem. A, 118, 9607–9614 (2014), Including new UFF parameters for MOFs (UFF4MOFsII): J. Chem. Theory Comput. 12, 5125 (2016).
  • Set up a molecule gun for ReaxFF
    Introduce molecules or atoms with averaged energies at defined intervals. Interesting applications: atomic layer deposition, catalysis, polymerization.
  • Visualize UV/Vis spectra with molar absorption coefficient
  • VCDtools: analysis of vibrational circular dichroism spectra
    More robust assignment for absolute configuration from analysis of the electron and magnetic transition dipole moment and from the generalized coupled oscillator model (Nicu and coworkers): see VCD tutorial.
  • Radial distribution functions for ReaxFF trajectories
  • Compare multiple spectra from different calculations and/or experiments
NLO, CV-DFT, LoCOSMO

ADF

fat bands, optical spectra for thin films

BAND

  • Transport calculations with non-equilibrium Green’s function (NEGF)
    Calculate transmission through molecule junctions. The implementation allows self-consistent NEGF, gate and bias potentials, and spin transport. Work by the group of Jos Thijssen (TU Delft).
  • New periodic response implementation
    More stable and much faster Time-Dependent Current Density Functional Theory (TDCDFT) implementation by Marc Raupach, First TDCDFT implementation with 2D periodic boundary conditions, which enables the calculation of the dielectric function for thin film semiconductors.
  • OEP for mGGAs, from the work of the Perdew group
  • external magnetic fields
  • Improvements for phonons: Isotopic shift and better accuracy with two-sided numerical differentiation.

ADF & BAND:

  • New, recent density functionals available via libxc 3.0
    Includes the SCAN, MVS and MN15-L metaGGA functionals showing excellent performance for both periodic and molecular systems.
  • 1s frozen core basis sets added for the elements: Al, Si, P, S, Cl, and Ar
  • Elements 113 (Uut), 115 (Uup), 117 (Uus), & 118 (Uuo) named Nh, Mc, Ts, & Og
  • Restart with UFF, MOPAC, or DFTB Hessian
    Could help speed up transition state searches
DFTB phonons, UV/VIS and transport

DFTB

ReaxFF

  • eReaxFF: explicitly add electrons to ReaxFF
    Study large-scale dynamical processes including explicit electrons such as batteries and solar cells. Based on the work of M. M. Islam in the van Duin group (J. Chem. Theory Comput. 12 3463 (2016)). Only works in combination with ACKS2 charges.
  • New ensembles: Nose-Hoover chains (NHC) thermostat. NHC can be combined with barostats for isotropic, anisotropic and full cell fluctuation NPT simulations
  • Extendable FF Optimizer framework
    Enables the calculation of the first and second derivatives of the cost function for optimizing ReaxFF parameters
  • Improved molecule gun to periodically introduce atoms or molecules
  • Controllable mass scaling in force bias Monte Carlo
    Gives more control over the real time in the accelerated dynamics, although 1-to-1 mapping is not possible. See the work by Bal and Neyts (J. Chem. Phys. 141, 204104 (2014)).
  • Trajectory Analyzer and Visualizer TRAVIS (command-line only), giving access to various distribution functions and spectra – see the publication by Brehm & Kirchner.
  • Vibrational frequency analysis
  • Quasi-Newton geometry optimization
  • Significant speed-up for crystals with many valence and torsion angle contributions.

Breaking graphene by bombarding it with a buckyball (molecule gun) and subsequently healing it with force bias Monte Carlo

Improved VLE with COSMO-SAC in ADF: MeOH and NMP

COSMO-RS

  • New set of COSMO-SAC parameters (COSMO-SAC 2016-ADF), from the group of S. T. Lin, based on the work in Ind. Eng. Chem. Res. 55, 9312 (2016) and reoptimized for ADF. The new parameterization is less sensitive to the underlying DFT calculations and gives higher accuracy for vapor–liquid equilibrium, liquid–liquid equilibrium, infinite-dilution activity coefficient of binary mixtures, and octanol–water partition coefficient (Kow) calculations.

Scripting

  • The python distribution shipped with ADF was upgraded to python 3.5 (powered by Enthought). Among others, new and updated modules include:
    • the iPython interpreter for easier development of python codes.
    • a number of useful packages such as numpy 1.11.3 / scipy 0.18.1, ASE 3.13.0, matplotlib and RDKit 2016.09
  • New and greatly simplified versions of all calculator interfaces to ASE. Note that the interfaces are no longer compatible with those in earlier versions of the ADF Modeling Suite, but support now all calculation options accepted by ADFprep
  • FlexMD is now also supported on Windows