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Diffstat (limited to 'science/dftd4/pkg-descr')
| -rw-r--r-- | science/dftd4/pkg-descr | 14 |
1 files changed, 12 insertions, 2 deletions
diff --git a/science/dftd4/pkg-descr b/science/dftd4/pkg-descr index 19ae190643e6..5d459c6d9dff 100644 --- a/science/dftd4/pkg-descr +++ b/science/dftd4/pkg-descr @@ -1,2 +1,12 @@ -D4 is a generally applicable atomic-charge dependent london dispersion -correction calculator. +DFTD4 provides a generally applicable, charge-dependent London-dispersion +correction for Density Functional Theory (DFT) calculations and other +atomistic modeling methods. It addresses the missing van-der-Waals (vdW) +interactions from standard exchange-correlation functionals by approximating +them based solely on the system's structure, enabling rapid computation. + +This software can be linked as an external package to various DFT codes, +such as VASP, to add vdW energies, forces, and stresses for structure +relaxation and molecular dynamics simulations. It features functional-specific +parameters for numerous density functionals and offers API support for +Fortran, C, and Python, making it a versatile tool for computational +chemistry and physics. |