DSpace at My University: Recent submissions

Now showing items 221-240 of 445

    • 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 ...

    • 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 ...

    • DICTRA 

      Thermo-Calc Software AB
      DICTRA is an add-on module to Thermo-Calc for the accurate simulation of diffusion controlled reactions in multicomponent alloy systems. DICTRA is based on the numerical solution of the multicomponent diffusion equations ...

    • CPMD 

      Jurg Hutter
      The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

    • DEFORM 

      Scientific Forming Technologies Corporation
      DEFORM is a suite of programs designed to analyze metal forming, heat treatment, machining and mechanical joining processes.

    • Dante 

      DANTE Solutions
      DANTE enables predition of the effects of chemistry and process variables on hardness, residual stress state, metallurgical phase distribution, and dimensions.

    • 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 ...

    • DACAPO 

      Marcin Dulak
      This tool performs calculations for Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) exchange-correlations potentials as well as various molecular dynamics calculations. Dacapo is a total ...

    • UltraSoft PseudoPotential 

      David Vanderbilt
      A DFT atomic pseudopotential code developed by David Vanderbilt at Rutgers University.

    • CATIA 

      Dassault Systèmes
      CATIA offers, through a multidisciplinary approach, a full spectrum of design capabilities that enables efficient collaboration to encourage innovation across the extended enterprise. The CATIA product suite includes: CATIA ...

    • 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 ...

    • 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 ...

    • Cambridge Analytic Derivatives Package (CADPAC) 

      R. D. Amos
      CADPAC, the Cambridge Analytic Derivatives Package, is a suite of programs for ab initio computational chemistry calculations. *This software is no longer supported.*

    • BigDFT 

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

    • 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.

    • 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 ...

    • ATOMPAW 

      N. A. W. Holzwarth; A. R. Tackett; G. E. Matthews
      "The computer program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the Projector Augmented Wave (PAW) method. The program is applicable to ...

    • AIMPRO 

      Patrick Briddon Patrick.Briddon@ncl.ac.uk
      AIMPRO is "a modelling technique for calculating the structural, electrical, optical and mechanical properties of molecules. Techniques such as AIMPRO are used to study Defect Engineering, which relates to the use of ...

    • Atomic Pseudopotentials Engine 

      Micael Oliveira; Fernando Nogueira; Tiago Cerqueira
      APE (Atomic Pseudopotential Engine) is a tool for generating atomic pseudopotentials within a Density-Functional Theory framework. It is distributed under the GPL and it produces pseudopotential files suitable for use with ...