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
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
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
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
Eli Stavitski, Frank de Groot Charge transfer multiplet code XAS, EELS, XPS, XES, RIXS Windows Yes free
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
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
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 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
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
D. Sébilleau, C. R. Natoli et al Multiple scattering PED, XAS, LEED, AED, APECS Unix, Linux, MacOS Zenity free
Xavier Andrade et al Ground state DFT, TDDFT, pseudopotentials Unix, Linux no GPL v2, free
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
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
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
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
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
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
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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