軟體資訊>化學程式軟體
WIEN2k 電子結構計算軟體
| 
|
WIEN2k consists of many independent Fortran90 programs, which are linked together via C-shell scripts. You can run WIEN2k using any www-browser and the w2web interface, but also by typing short specialized commands.
- Energy bands and density of states
- electron densities and spin densities, x-ray structure factors
- Baders's "atoms-in-molecule" concept
- total energy, forces, equilibrium geometries, structure optimization, molecular dynamics
- Phonons, with an interface to K.Parlinski's PHONON program
- electric field gradients, isomer shifts, hyperfine fields
- spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling
- x-ray emission and absorption spectra, electron energy loss spectra
- optical properties
- fermi surfaces
- LDA, GGA, meta-GGA, LDA+U, orbital polarization
- centro- or non-centrosymmetric cells, all 230 spacegroups built in
WIEN2k 包含許多獨立的 FORTRAN90 程序,透過 C-shell 腳本聯繫在一起,利用密度泛函來計算電子結構的計算軟體。您可以通過輸入很短的專用命令或使用任何 WWW 瀏覽器和 w2web 界面運行 WIEN2k。
應用:
- 能帶和態密度
- 電子密度和自旋密度、X射線結構因素
- Baders的 "原子式分子" 的概念
- 總能量、力、平衡結構、結構優化、分子動力學
- 電場梯度、異構體位移、超精細場
- 自旋極化 (鐵磁或反鐵磁性結構),自旋軌道耦合
- x射線的發射和吸收光譜、電子能量損失譜
- 光學性能
- fermi 表面
- LDA, GGA, meta-GGA, LDA+U, 軌道極化
- centro- or non-centrosymmetric cells,內置 230 個spacegroups

------------------------------------------------------------------------------------------------------------------------------