Active maintenance of these web resources ceased in 2012 and they will not be updated. They are posted for archival purposes only. |
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CAMD Open Software project (CAMPOS)
 Center for Atomic-scale Materials Design, Institut for Fysik, DTU. DACAPO (pseudopot. MD) and GPAW (DFT Python code)
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Materials Studio
Accelrys. Commercial multiscale package focused on structure, crystallization, surfaces/catalysis, soft materials
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DensEl: An O(N) Tight Binding Code
C. Goringe, P. Godwin, D. Bowler. Free linear scaling tight binding code
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The Stuttgart TB-LMTO program
O. Jepsen and O.K. Andersen, Max-Planck-Institut für Festkörperforschung. Freely available
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S/PHI/nX - The ab-initio based multi scale library
Max-Planck-Institut für Eisenforschung, Computational Materials Design Department. Free modularized DFT package
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ABINIT
DFT using pseudopotentials and a planewave basis distributed under GNU General Public License
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Alloy Theoretic Automated Toolkit (ATAT)
A. van de Walle, MIT. Freely available calculation of alloy thermodynamic properties from first principles
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Casino
R. Needs et al., Univ. of Cambridge. Free quantum Monte Carlo (QMC) electronic structure calculations
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CASTEP
CASTEP Development Group. DFT (Fee)
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CPMD
CPMD consortium. Parallelized plane wave/pseudopotential implementation of DFT for MD (Free to non-profits)
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CRYSTAL06
Computes electronic structure of periodic materials within Hartree Fock, density functional or hybrid approx. (Fee)
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DFT++
Arias Research Group, Cornell. Plane wave pseudopotential and wavelet all-electron calculations (GNU General Public Lic)
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DoD PlaneWave
D.J. Singh, DoD. Planewave DFT available for United States Department of Defense users
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FHI98md
Fritz-Haber-Institut der Max-Planck-Gesellschaft. Free DFT program using pseudopotentials & plane-wave basis set
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Flair
Flair Consortium. Full-potential Linearized Augmented Plane Wave (FLAPW)
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FLEUR
R. Podlucky et al.. Spin-polarized FLAPW
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FPLO
FPLO Team. Full-potential local-orbital minimum-basis code (Fee)
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LmtART
O.K. Anderson, Max Planck Instit.. Free full-potential linear muffin-tin-orbital programs
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Octopus
Rubio group, Universidad del Pais Vasco. Free time dependent DFT code for electron-ion dynamics in small molecules
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ParaDens: A Parallel O(N) Tight Binding Code
D. Bowler. Free linear-scaling DFT for large systems, principally for semiconductors
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PWscf
S. Baroni et al., SISSA & DEMOCRITOS. DFT and Density-Functional Perturbation Theory (GNU GPL)
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Quantum-Espresso
DEmocritos MOdeling Center for Research in aTOmistic Simulation, INFM. DFT, plane waves, & pseudopotentials (GNU GPL)
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Siesta
Spanish Initiative for Electronic Simulations with Thousands of Atoms, ab initio MD (free for non-profits)
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VAMP/VASP
VASP Group, Univ. of Vienna. Ab-initio quantum-mechanical molecular dynamics (Fee)
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Wien2k
P. Blaha et al., Institut f. Materials Chemistry, TU Vienna. DFT electronic structure calculations (Fee)
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Electronic Structure Calculation of Solids and Surfaces, Yk Network
Network for electronic structure calculation specialists
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