Code Database
EUSpec members are working on a wide variety of software. The following list gives an overview and with it's search and filter function it can also be used to find the right code for a specific task.
| Name | Author | Calculation Modes | Spectroscopy | OS | GUI | License and Price |
|---|---|---|---|---|---|---|
| 3D-WKB-STM www.phy.bme.hu/~palotas/ |
Krisztián Palotás, Gabor Mandi | STM, STS, 3D current & dI/dV maps, 2D constant height maps, 2D constant current maps, 1D line scans, single point dI/dV spectra, orbital-dependence / independence, arbitrary tip geometrical orientation, local work function-dependence, spin-polarization, arbitrary tip magnetization orientation, non-collinear magnetic surfaces | scanning tunneling spectroscopy (STS) | Linux, (Windows) | only for results | license in progress, free |
| Abinit abinit.org |
Xavier Gonze et al | Plane Waves, PAW, pseudopotentials, non-collinear magnetism, TDDFT (Casida), GW, BSE, LDA+U, molecular dynamics | optical absorption, photo-emission, LEED, XAS, XES, NRIXS, RIXS, Raman, resonant Raman, ARPES, inverse ARPES, EELS, positron lifetime, electronic stopping power | Unix, Linux, MacOSX, Windows | AbinitGUI, Abipy, V_Sim | GPL v3, free |
| BSKAN www.staff.ncl.ac.uk/werner.hofer/ www.phy.bme.hu/~palotas/ |
Werner Hofer, Krisztian Palotas | STM & STS (theories: Tersoff-Hamann, Chen's derivative rule, Bardeen, multiple scattering), spin-polarization, arbitrary tip geometrical orientation (Chen), tip-orbital interference (Chen) | scanning tunneling spectroscopy (STS) | Linux | only for results | open source, free |
| CTM4XAS anorg.chem.uu.nl/CTM4XAS/ |
Eli Stavitski, Frank de Groot | Charge transfer multiplet code | XAS, EELS, XPS, XES, RIXS | Windows | Yes | free |
| ElSA sites.google.com/site/elsaspectroscopy |
R. Ovcharenko, E. Voloshina, Yu. S. Dedkov | initial and final state approximations as well as the Mahan-Noziere's-De Dominicis (MND) approach; post-VASP tool | NEXAFS, XES | Unix, Linux, MacOSX | no | creative commons by-nc-nd 4.0 free |
| exciting exciting-code.org/ |
Claudia Draxl & exciting development team | all-electron full potential method; (L)APW+lo basis; DFT, magnetism, spin-orbit coupling, phonons, elastic properties, TDDFT, many-body perturbation theory (GW, BSE) | TDDFT (linear-response regime), GW, Bethe-Salpeter equation (BSE), core-level excitations including electron-hole correlations, resonant Raman spectroscopy, electron loss spectroscopy, STM | Linux | open access, GPL | |
| FDMNES neel.cnrs.fr/fdmnes |
Yves Joly, Oana Bunau | full potential, finite difference method, multiple scattering theory, DFT, TD-DFT, LSDA+U | XANES, XMCD, RXS | Windows, Linux | no | free |
| GNXAS gnxas.unicam.it | A. Filipponi, A. Di Cicco | multiple-scattering with optical complex ED potentials, continued-fraction expansion, n-body expansion. Features: crystalline, molecular, disordered structures, full statistical analysis using non-linear fitting of raw experimental data | EXAFS | Linux, Unix, VMS, Mac, Windows | gnuplot, topdrawer | free usage for non-profit research |
| GPAW wiki.fysik.dtu.dk/gpaw |
the GPAW development team | DFT and TDDFT using LDA, LDA+U, GGAs, EXX/hybrids, GLLB, Plane wave, LCAO, PAW, norm-conserving pseudopotentials | Photoabsorption spectra from (LR)TDDFT Dielectric response for EELS, XAS | Unix, Linux, MacOSX | ASE (limited) | GPL v3, free |
| MsSpec ipr.univ-rennes1.fr/msspec |
D. Sébilleau, C. R. Natoli et al | Multiple scattering | PED, XAS, LEED, AED, APECS | Unix, Linux, MacOS | Zenity | free |
| Octopus tddft.org/programs/octopus |
Xavier Andrade et al | Ground state DFT, TDDFT, pseudopotentials | Unix, Linux | no | GPL v2, free | |
| ONETEP onetep.org |
J. Dziedzic, P. D. Haynes, N. D. M. Hine et al | Linear-Scaling DFT, Linear-Response TDDFT, DFT+U, DMFT, ballistic transport, implicit solvent, PAW | Optics, EELS, XAS, IR, phonons | Unix / Linux | Materials Studio | 500 GBP (group), free for collaborators |
| ORCA orcaforum.cec.mpg.de |
Frank Neese et al | all forms of modern DFT, gaussian basis set, Hartree-Fock, Coupled cluster, CASSCF, linear scaling methods, ROCIS | X-ray absorption (K- L-, M-edges) and emission, RIXS, Mössbauer, NRVS, UV/vis, Fluorescence, Raman, resonance Raman, IR, EPR, NMR | Unix, Linux, Mac OSX, Windows | gabedit, Chemcraft, Avogadro | free for academics |
| quantum ESPRESSO quantum-espresso.org/ |
S. Baroni et al | plane-waves, pseudopotentials, LDA+U, linear response, electron-phonon coupling, TDDFPT, GW, Bethe-Salpeter Equation, non-linear magnetism, GIPAW, Car-Parrinello molecular dynamics, Born-Oppenheimer molecular dynamics, Nudged Elastic Band | EPR, NMR, optical absorption, XAS, EELS, photo-emission, IR, Raman | Unix, Linux, MacOS, Windows | yes | GPL, free |
| Quanty solstatphys.org |
Maurits W. Haverkort | Post DFT or Hartree-Fock (CI, CC, DMFT, SCF, RAS, ...) | ESR, INS, XAS, cPES, RIXS, nIXS, Optics, PES, ARPES | Linux, Mac | no | registration, free of charge |
| SPRKKR ebert.cup.uni-muenchen.de |
Hubert Ebert et al | Multipe Scattering, fully relativistic, full potential, CPA, surfaces, embedded clusters, disordered alloys | x-ray (absorption, emission, magneto-optics, scattering), magnetic Compton scattering, valence band photoemission, core level photoemission, Auger electron spectroscopy | Linux | xband | SPRKKR license, free of charge |
| WIEN2k wien2k.at |
P. Blaha, K. Schwarz et al. | all-electron full-potential APW+lo, LDA, various GGAs and meta-GGAs (TB-mBJ), GGA+U, hybrid-DFT, GW, BSE | ARPES, XANES, XES, EELS, UV-vis, IR, Raman, NMR, Mössbauer | Linux | w2web | 400€ for academia |
| XCrySDen www.xcrysden.org |
Anton Kokalj | crystalline and molecular structure visualisation, contour plots, isosurface plots, k-space analysis | n/a | Linux, MacOS, (Windows) | this is a GUI | GPLv2, free |
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