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Diffstat (limited to 'science/wannier90/pkg-descr')
| -rw-r--r-- | science/wannier90/pkg-descr | 17 |
1 files changed, 15 insertions, 2 deletions
diff --git a/science/wannier90/pkg-descr b/science/wannier90/pkg-descr index b1bce64c43cd..9aa0b87cae34 100644 --- a/science/wannier90/pkg-descr +++ b/science/wannier90/pkg-descr @@ -1,2 +1,15 @@ -The computer program that calculates maximally-localized Wannier functions -(MLWFs) and Wannier90 for quantum chemistry and physics fields. +Wannier90 is an open-source software package for generating maximally- +localized Wannier functions (MLWFs) and utilizing them to calculate +advanced electronic properties of materials with high efficiency and +accuracy. It is widely used in computational materials science and +interfaced with numerous popular electronic structure codes such as +Quantum ESPRESSO, ABINIT, VASP, and Siesta. + +The program exploits the real-space localization of MLWFs for efficient +Wannier interpolation of spectral and Fermi-surface properties. Its +applications include calculating electronic band structures, densities +of states, Fermi surfaces, and various transport properties. Wannier90 +also supports advanced functionalities like symmetry-adapted MLWFs, +calculation of shift currents, and Berry-curvature dipole, making it a +versatile tool for analyzing chemical bonding, dielectric properties, +and topological features in materials. |