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octopus TDDFT 2.1.0
octopus is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. more>>
octopus project is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types.
Electrons are describe quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles.
Electron-nucleus interaction is described within the Pseudopotential approximation.
Enhancements:
- The complex executable is gone, and all the work is done by the normal (a.k.a. real) executable.
- The type of the wavefunctions is selected automatically according to the input file.
- Dynamical polarizabities are calculated using linear response theory.
- Basic support for full potential all electron species.
- The texinfo documentation has been obsoleted and replaced by an online wiki based documentation.
<<lessElectrons are describe quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles.
Electron-nucleus interaction is described within the Pseudopotential approximation.
Enhancements:
- The complex executable is gone, and all the work is done by the normal (a.k.a. real) executable.
- The type of the wavefunctions is selected automatically according to the input file.
- Dynamical polarizabities are calculated using linear response theory.
- Basic support for full potential all electron species.
- The texinfo documentation has been obsoleted and replaced by an online wiki based documentation.
Download (2.4MB)
Added: 2007-06-07 License: GPL (GNU General Public License) Price:
870 downloads
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