ElectronicStructure.org

Resources for Electronic Structure

MCC

Electronic Structure - Software

  • Augmented methods

  • About FLEUR
  • LMTO-ASA basic package (v6.11)
  • Stuttgart LMTO Codes
  • The EXCITING FP-LAPW Code
  • WIEN 2k

  • Crystal Structures and Information

  • Bilbao Crystallographic Server
  • Crystal Lattice Structures
  • GULP - General Utility Lattice Program
  • K vectors

  • General

  • ATOMISTIX - TranSIESTA-C - State of the Art Quantum Modelling of Nanoelectronic Devices
  • CLRC Computational Science and Engineering Department - Computational Materials Science Group
  • Conquest_ An O(N) DFT Code
  • Molecular Monte Carlo Mavens
  • NAMD - Scalable Molecular Dynamics
  • Quantum Monte Carlo Home Page - Cavendish Laboratory
  • TETPACK Library
  • The Tensor Contraction Engine
  • Tight-Binding parameters periodic table
  • xmlf90, an XML parser in Fortran

  • Local orbital Codes

  • Atomistix Startpage- TranSIESTA-C
  • CRYSTAL - Electronic Structure of Periodic Systems
  • CRYSTAL Programme
  • FPLO - All-electron local orbital code
  • SeqQuest Home Page - Local orbital DFT code
  • SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms)
  • The CP2K project homepage

  • Numerical Algorithm Software

  • Automatically Tuned Linear Algebra Software (ATLAS)
  • BLAS
  • HPCxTR0312.pdf (application_pdf Object)
  • LAPACK -- Linear Algebra PACKage
  • LAPACK Users' Guide -- Third Edition
  • Numerical Recipes Home Page
  • Yousef Saad - software

  • Plane wave codes

  • ABINIT HOME PAGE
  • CPMD consortium page entry page
  • ESPRESSO - Plane wave code
  • FHI98md - Fritz-Haber Institute Plane wave MD
  • PARATEC Home Page - PARAllel Total Energy Code
  • PWscf - Plane-Wave Self-Consistent Field (EXPRESSO)
  • QUANTUMESPRESSO
  • Socorro - Open source plane wave DFT code
  • VASP Group, Theoretical Physics Department, Vienna

  • Pseudopotentials

  • fhi98PP pseudopotential program
  • J L Martins - Pseudopotentials
  • Octopus Web Interface for pseudopotential generation
  • Pseudopotentials - QUANTUM MONTE CARLO AND THE CASINO PROGRAM
  • The OPIUM Project
  • Vanderbilt Ultra-Soft Pseudopotential Site

  • Sites for Electronic Strcuture Software

  • CCP9 - Computational Electronic Structure of Condensed Matter
  • FSatom Project - Free Software Project
  • Materials Computation Center (UIUC)
  • NANOHUB.ORG

  • Tight-binding

  • TBPW code at MCC software site
  • Tight-Binding parameters periodic table

  • Time dependent density functional theory

  • Time Dependent DFT - TDDFT.org

  • Visualization

  • DL Visualize
  • gOpenMol
  • Grace Home
  • Open Visualization Data Explorer
  • RasMol Home Page
  • VASP Data Viewer
  • Visualization and Analysis of Quantum Chemical and Molecular Dynamics Data with VMD
  • XCrySDen - (X-Window) Crystalline Structures and Densities
  • XMakemol Homepage

  • Wannier Functions

    www.wannier.org

  • Available Electronic Structure Codes - Psi_k site
  • The EON project - screensaver for long time simulations

    • Contact: webmaster@ElectronicStructure.org