Amsterdam Density Functional
| Developer(s) | Software for Chemistry & Materials |
|---|---|
| Stable release | 2022.1
/ February 2021 |
Computational Chemistry | |
| Website | www |
Amsterdam Density Functional (ADF) is a program for first-principles
heavy elements problems. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces.[2] The Amsterdam Modeling Suite has expanded beyond DFT since 2010, with the semi-empirical MOPAC code, the Quantum ESPRESSO plane wave code, a density-functional based tight binding (DFTB) module, a reactive force field module ReaxFF, and an implementation of Klamt's [3] COSMO-RS
method, which also includes COSMO-SAC, UNIFAC, and QSPR.
Specific features and capabilities
- See ADF website for a comprehensive listing.[4]
- plane wavesin other codes.
- Basis sets and relativistic methods (zeroth order regular approximation to the Dirac equation (ZORA), X2C: scalar relativistic and chemical elementsup to no. 118.
- Various molecular properties: NMR and EPR (ESR)parameters.
- Solvent and environmental effects via COSMO, QM/MM, DRF, subsystem DFT.
- Many chemical analysis tools (energy decomposition analysis, transfer integrals, (partial) density of states, etc.)
- Periodic DFT with atomic orbitals: 1D, 2D, 3D and a graphical interface to plane wave code Quantum ESPRESSO
- Thermodynamic properties of solvents and solutions (Solubility, LogP, VLE, LLE) with COSMO-RS
- Semi-empirical modules MOPAC and DFTB
- Parallelized ReaxFF with GUI for reactive molecular dynamics
- Integrated graphical user interface (GUI) for all modules to set up calculations and visualize the results.
- Out-of-the-box parallel calculations via IntelMPI, OpenMPI or native MPI. Limited GPU support
See also
- Quantum chemistry computer programs