338 Database entries


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OS: Linux

License: free for non-commercial use, Registration

Methods: dftb

The aim of the DFTB+ (DFTB Plus) project is to create a highly modularised, but nevertheless fast and efficient stand alone Density Functional based Tight Binding (DFTB) implementation.


*Non-scc and scc calculations (with expanded range of SCC accelerators)
Cluster/molecular systems
Periodic systems (arbitrary K-point sampling, band structure calc.)

* l-shell resolved calculations possible
* Spin polarised calculation (collinear spin)
* Geometry optimisation
Steepest descent
Conjugate gradient

* Geometry optimisation constraints (in xyz-coordinates)
* Molecular dynamics (Anderson thermostat)
* Improved finite temperature calculations
* Dispersion correction (van der Waals interaction)
* Ability to treat f-electrons
* LDA+U extension
* QM/MM coupling with external point charges (smoothing possible)
* OpenMP parallelisation
* Automatic code validation (autotest system)
* New user friendly, extensible input format (HSD or XML)
* Dynamic memory allocation
* Additional tool for generating cube files for charge distribution, molecular orbitals, etc. (Waveplot)