Browsing Code Catalog by Issue Date

Now showing items 21-40 of 72

    • iPython 

      Unknown author
      IPython is a notebook-based interface to interactive computing, including powerful shells, a browser-based notebook interface with support for code, rich text, mathematical expressions, inline plots, and other rich media, ...

    • CP2K 

      http://sourceforge.net/p/cp2k/_members/
      CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general ...

    • fhi98PP 

      Martin Fuchs; Evgeni Penev
      "The package fhi98PP [1] in the present update of 27-06-03 allows one to: Generate norm-conserving pseudopotentials of the Hammann [2] and Troullier-Martins [3] types, employing common parameterizations of the local-density ...

    • COMPRO Simulation Software 

      Convergent Manufacturing Technologies Inc
      COMPRO facilitates the analysis of complex composite structures and allow: prediction of deformations and recommendations for tool compensation, calculation of residual stresses in composite structures, simulation of hybrid ...

    • DREAM.3D 

      Group listed at http://dream3d.bluequartz.net/?page_id=65
      DREAM3D allows users to reconstruct and analyze 3D microstructures from a variety of sources including EBSD data (TSL & Oxford Instruments) and synthetically generated sources. In addition, the program allows the user to ...

    • BigDFT 

      Luigi Genovese; Thierry Deutsch
      BigDFT is an ab initio code based on Daubechies wavelets.

    • deMon 

      Gerald Geudtner
      deMon (density of Montréal) is a software package for density functional theory (DFT) calculations. It uses the linear combination of Gaussian-type orbital (LCGTO) approach for the self-consistent solution of the Kohn-Sham ...

    • SIESTA 

      Emilio Artacho; Jose M. Cela; Julian Gale; Alberto Garcia; Javier Junquera; Richard M. Martin; Pablo Ordejon; Daniel Sanchez-Portal; Jose M. Soler
       One DFT code that can handle (at least) principally thousands of atoms. Basis functions are atomic orbitals. / SIESTA is both a method and its computer program implementation, to perform efficient electronic structure ...

    • FHI-aims 

      Fritz-Haber-Institut der Max-Planck-Gesellschaft
      "FHI-aims is an accurate all-electron, full-potential electronic structure code package for computational materials science, offering: Density functional theory (LDA, GGAs) for isolated molecules and periodic systems ...

    • ADF - molecular modeling suite 

      Scientific Computing & Modelling
      Model molecules, surfaces and bulk with fast & accurate DFT or semi-empirical (MOPAC, DFTB) methods and study the reactivity in large, complex systems (ReaxFF) with the ADF modeling suite. A single integrated GUI ensures ...

    • ELK 

      Kay Dewhurst; Sangeeta Sharma sharma@mpi-halle.mpg.de; Lars Nordström lars.nordstrom@physics.uu.se; Francesco Cricchio; Fredrik Bultmark; Oscar Grånäs oscar.granas@gmail.com; Hardy Gross hardy@mpi-halle.mpg.de
      ELK is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training ...

    • CASTEP 

      Matthew Segall; Matt Probert; Stewart Clark; Phil Hasnip; Keith Refson; Jonathan Yates; Mike Payne
      CASTEP is a full-featured materials modelling code based on a first-principles quantum mechanical description of electrons and nuclei. It uses the robust methods of a plane-wave basis set and pseudopotentials.

    • SciPy 

      Unknown author
      SciPy is a Python-based ecosystem of open-source software for mathematics, science, and engineering. Core packages include NumPy for arrays, the SciPy core scientific libraries, the MatPlotLib 2D visualization tool, the ...

    • GAMESS 

      Mark Gordon; Gordon Research Group Ames Laboratory/Iowa State University
      "GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration ...

    • CALCULIX 

      Guido Dhondt; Klaus Wittig
      CalculiX is a free finite element analysis software. "With CalculiX Finite Element Models can be build, calculated and post-processed. The pre- and post-processor is an interactive 3D-tool using the openGL API. The solver ...

    • exciting 

      Dmitrii Nabok; Andris Gulans; Ute Werner; Pasquale Pavone; Pablo Garcia-Risueño; Stefan Kontur; Rostam Golesorkhtabar; Evgeny Blokhin; Hong Li; Giulio Biddau; Claudia Draxl
      exciting is a full-potential all-electron density-functional-theory package implementing the families of linearized augmented planewave methods. It can be applied to all kinds of materials, irrespective of the atomic species ...

    • Tahoe 

      Tahoe is a research-oriented platform for the development of numerical methods and material models. The goal of the work surrounding Tahoe is the simulation of stresses and deformations for situations that cannot be treated ...

    • DL Visualize 

      B.G.Searle
      The current release features an interface to the ab-initio periodic Hartree-Fock/DFT software package, CRYSTAL, the EXAFS analysis program DL_EXCURV, GULP v3 and the SXRD package ROD. DLV provides the ability to construct ...

    • Avizo 3D Software 

      FEI
      Avizo is a 3D analysis software for scientific and industrial data. Wherever three-dimensional imaging data sets need to be processed, in materials science, geosciences or engineering applications, Avizo offers abundant ...

    • EKKcapcast 

      EKK Inc
      EKK�s Finite Element Method (FEM) based EKKcapcast software includes Solidification, Thermal , Fluid flow, Stress and Porosity analysis tools which can accurately identify your casting defects and help you optimize your ...