Project

General

Profile

Wiki » History » Version 69

Christoph Freysoldt, 05/13/2020 02:02 PM

1 62 Christoph Freysoldt
h1. Welcome to the SPHInX repository. 
2 1 Anonymous
3 63 Christoph Freysoldt
!>{width: 70px; align: bottom;}SPHInX.png! S/PHI/nX is a *C++ library* for materials simulation, mostly electronic-structure theory. It also is a program (sphinx) to perform such simulations using *density-functional theory*, and *k.p theory*. In addition, the package offers dozens of specialized programs (add-ons) for smaller tasks related to setup, analysis, post-processing, and other types of simulations.
4 1 Anonymous
5 66 Redmine Admin
!<{width: 70px;}sxaccelerate.jpg! In 2009, the base classes of SPHInX relating to *fundamental programming concepts* (memory handling, string handling, math, io, ...)  have been separated from the physics part, and evolved into the "SxAccelerate":https://gitlab.com/sphinxlib/sxaccelerate library. This powerful library is now used for system administration software, "computer games":https://www.rockitlaunched.com/, and more ... There is more about the [[History|history of SPHInX]].
6 1 Anonymous
7 64 Christoph Freysoldt
SPHInX is natively supported by "*pyiron*":http://pyiron.org/, an Integrated Development Environment for Computational Materials Science. !{height: 40px; }pyiron-logo.png!
8 1 Anonymous
9
h1. Features
10
11
As a library, SPHInX offers features in multiple areas:
12 50 Redmine Admin
13 61 Christoph Freysoldt
h2. Charged defect corrections !>{width: 300px; }GaAs-vacGa-3-formEnergy.png!
14 1 Anonymous
15 67 Christoph Freysoldt
* sxdefectalign ("executable":https://sxrepo.mpie.de/attachments/download/20/sxdefectalign.bz2 "manual":https://sxrepo.mpie.de/attachments/download/36/sxdefectalign-manual.pdf) for point defects in *bulk*, see "PRL *102*, 016402 (2009).":https://doi.org/10.1103/PhysRevLett.102.016402 
16 69 Christoph Freysoldt
* sxdefectalign2d ("executable":https://sxrepo.mpie.de/attachments/download/55/sxdefectalign2d.bz2 "manual":https://sxrepo.mpie.de/attachments/download/54/sxdefectalign2d-manual.pdf) for point defects at *surfaces, interfaces*, and *2D materials*, see "Phys. Rev. B *97*, 205425 (2018).":https://doi.org/10.1103/PhysRevB.97.205425
17 50 Redmine Admin
18 59 Christoph Freysoldt
h2. Geometry optimization
19 50 Redmine Admin
20 68 Christoph Freysoldt
* on-the-fly parameterized BFGS quasi-Newton (ricQN) ("sxextopt executable":https://sxrepo.mpie.de/attachments/download/53/sxextopt.bz2 "manual":https://sxrepo.mpie.de/attachments/download/12/sxextopt-manual.pdf), see "Comp. Mat. Sci. *133*, 71 (2017).":https://dx.doi.org/10.1016/j.commatsci.2017.03.001
21 50 Redmine Admin
* standard BFGS quasi-Newton
22 1 Anonymous
23 60 Christoph Freysoldt
h2.  k &middot; p
24 1 Anonymous
25 59 Christoph Freysoldt
Oliver Marquardt, Stefan Schulz, Christoph Freysoldt, Sixten Boeck, Tilmann Hickel, Eoin P. O’Reilly, Jörg Neugebauer
26 60 Christoph Freysoldt
_A flexible, plane-wave based *k* &middot; *p* multiband model_
27 59 Christoph Freysoldt
"Optical and Quantum Electronics *44*, 183 (2012).":https://doi.org/10.1007/s11082-011-9506-3
28
29 1 Anonymous
* plane-wave basis set (i.e., periodic-boundary conditions)
30
* flexible N-band model Hamiltonians configurable via input file
31
* fully flexible system geometry via material maps
32
* linear and non-linear interpolation of material parameters
33
* very efficient preconditioner for minimizer
34
* strain calculation
35
36 61 Christoph Freysoldt
h2. Add-ons !>{width: 300px; }quamolResidue.jpg!
37 50 Redmine Admin
38
* powerful atomic-structure handling for generating and manipulating atomic geometries (rotating, non-trivial multiplying, diffs, patching)
39
* generate slabs, dislocations, random structure
40
* Freysoldt-van-de-Walle-Neugebauer charged defect correction scheme (sxdefectalign) in 3D and 2D
41
* phonons from forces
42 21 Anonymous
* electronic-structure post-processing: partial densities (also Tersoff-Hamann STM), total & projected DOS, dipole oscillator strengthes, ELNES, MIES
43 59 Christoph Freysoldt
* optimized atomic orbitals (quamols), see "Phys Rev B *84*, 1 (2011).":https://dx.doi.org/10.1103/PhysRevB.84.085101
44 68 Christoph Freysoldt
* external structure optimizer ("sxextopt executable":https://sxrepo.mpie.de/attachments/download/53/sxextopt.bz2 "manual":https://sxrepo.mpie.de/attachments/download/12/sxextopt-manual.pdf)
45 50 Redmine Admin
* interface to the York GW space-time code
46
47 59 Christoph Freysoldt
h2. DFT
48 50 Redmine Admin
49
_The object-oriented DFT program library S/PHI/nX_
50
S. Boeck, C. Freysoldt, A. Dick, L. Ismer, J. Neugebauer "Comp. Phys. Comm. (182), 2011, 543-554":http://www.sciencedirect.com/science/article/pii/S0010465510003619
51 59 Christoph Freysoldt
52
* plane-wave basis sets
53
* norm-conserving pseudopotentials or
54
* PAW formalism (reads Bloechl's cppaw, VASP, abinit PAW setups)
55
* LDA, GGA-PBE functionals (PBE0 and HSE hybrids as an experimental feature)
56
* very robust and fast minimizers
57
* atomic spin constraints
58
* DFT+U for molecular orbitals
59 1 Anonymous
* generalized dipole correction for charged slabs
60 59 Christoph Freysoldt
61
h2. "SxAccelerate":https://gitlab.com/sphinxlib/sxaccelerate
62 62 Christoph Freysoldt
!<{width: 70px;}sxaccelerate.jpg! 
63 59 Christoph Freysoldt
64
* base libraries for "C++ simple & powerful"
65
* easy to learn thanks to limiting complexity to the 95% daily-use case
66
* templates for the REALLY useful containers: contiguous arrays, doubly-linked lists, stacks, (math) vectors
67
* simple & powerful string class
68
* powerful io format
69
* timers made simple: define locally, but get numbers in the global output
70
* math support via linking to FFT & linear algebra libraries, but much simplified interface
71
* simple macro language for MPI-based loop parallelization
72
73
h1. About Us
74 1 Anonymous
75 50 Redmine Admin
[[et al|List of Authors]]
76 39 Anonymous
77 34 Anonymous
h2. Contributing Partners
78
79 39 Anonymous
    * Defect Chemistry and Spectroscopy group    
80 34 Anonymous
    "Computational Materials Design Dept.":http://www.mpie.de/2702079/computational_materials_design
81 50 Redmine Admin
    Max-Planck-Institut für Eisenforschung
82
    Düsseldorf, Germany 
83 39 Anonymous
84 34 Anonymous
    * "Gemmantics IT-Consulting":http://www.gemmantics.com    
85 1 Anonymous
    Erkrath, Germany 
86
87
    * "Photonics Theory Group":http://www.tyndall.ie/content/photonics-0    
88
    Tyndall National Institute,
89
    Cork, Ireland 
90
91 52 Redmine Admin
    * " Max Planck Computing and Data Facility (MPCDF)":https://www.mpcdf.mpg.de/
92 1 Anonymous
    Garching, Germany