Welcome to the SPHInX repository.¶
SPHInX is natively supported by pyiron, an Integrated Development Environment for Computational Materials Science.
As a library, SPHInX offers features in multiple areas:
Charged defect corrections ¶
- sxdefectalign (executable manual) for point defects in bulk, see PRL 102, 016402 (2009).
- sxdefectalign2d (executable manual) for point defects at surfaces, interfaces, and 2D materials, see Phys. Rev. B 97, 205425 (2018).
- on-the-fly parameterized BFGS quasi-Newton (ricQN) (sxextopt executable manual), see Comp. Mat. Sci. 133, 71 (2017).
- standard BFGS quasi-Newton
k · p¶
Oliver Marquardt, Stefan Schulz, Christoph Freysoldt, Sixten Boeck, Tilmann Hickel, Eoin P. O’Reilly, Jörg Neugebauer
A flexible, plane-wave based k · p multiband model
Optical and Quantum Electronics 44, 183 (2012).
- plane-wave basis set (i.e., periodic-boundary conditions)
- flexible N-band model Hamiltonians configurable via input file
- fully flexible system geometry via material maps
- linear and non-linear interpolation of material parameters
- very efficient preconditioner for minimizer
- strain calculation
- powerful atomic-structure handling for generating and manipulating atomic geometries (rotating, non-trivial multiplying, diffs, patching)
- generate slabs, dislocations, random structure
- Freysoldt-van-de-Walle-Neugebauer charged defect correction scheme (sxdefectalign) in 3D and 2D
- phonons from forces
- electronic-structure post-processing: partial densities (also Tersoff-Hamann STM), total & projected DOS, dipole oscillator strengthes, ELNES, MIES
- optimized atomic orbitals (quamols), see Phys Rev B 84, 1 (2011).
- external structure optimizer (sxextopt executable manual)
- interface to the York GW space-time code
The object-oriented DFT program library S/PHI/nX
S. Boeck, C. Freysoldt, A. Dick, L. Ismer, J. Neugebauer Comp. Phys. Comm. (182), 2011, 543-554
- plane-wave basis sets
- norm-conserving pseudopotentials or
- PAW formalism (reads Bloechl's cppaw, VASP, abinit PAW setups)
- LDA, GGA-PBE functionals (PBE0 and HSE hybrids as an experimental feature)
- very robust and fast minimizers
- atomic spin constraints
- DFT+U for molecular orbitals
- generalized dipole correction for charged slabs
- base libraries for "C++ simple & powerful"
- easy to learn thanks to limiting complexity to the 95% daily-use case
- templates for the REALLY useful containers: contiguous arrays, doubly-linked lists, stacks, (math) vectors
- simple & powerful string class
- powerful io format
- timers made simple: define locally, but get numbers in the global output
- math support via linking to FFT & linear algebra libraries, but much simplified interface
- simple macro language for MPI-based loop parallelization
- Defect Chemistry and Spectroscopy group
Computational Materials Design Dept.
Max-Planck-Institut für Eisenforschung
- Gemmantics IT-Consulting
- Photonics Theory Group
Tyndall National Institute,
- Max Planck Computing and Data Facility