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of the hour:
Reinhard Maurer
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OS: Linux, Windows, ...
License: Freeware
Methods: DFT
FHI98md is an efficient code to perform density functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave basis-set. For exchange and correlation both the local density and generalized gradient approximations are implemented. The code has a low storage demand and performs efficiently on low budget personal computers as well as high performance computers.
Features:
Fast initialization by atomic orbitals
Atomic relaxation
Molecular dynamics at finite temperatures
Charge states
Dipole correction
Electric fields
Different schemes to find electronic ground state:
Steepest Descent
Damped Joannopoulos alghorithm
Williams-Soler alghorithm
LDA, GGA and PBE XC functionals
Various output routines : (charge density, electrostatic & effective potentials, 3D- and XY-averaged)
Automatic input generation:
symmetry searches
k-point generation
predefined atomic structures
Only executable necessary
Highly optimized code:
Low memory requirements
Use of optimized libraries
Dynamic memory allocation
Utility programs :
Pseudo potential generator fhi98PP.
http://www.fhi-berlin.mpg.de/th/fhi98md/
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