Projects

AHPCRC - Army High Performance Computing Research Center (Materials research using CASTEP, VASP and CPMD software)

 

CASTEP is a state-of-the-art quantum mechanics-based program designed specifically for solid-state materials science. CASTEP uses the density functional theory plane-wave pseudopotential method, which allows you to perform first-principles quantum mechanics calculations that explore the properties of crystals and surfaces in materials such as semiconductors, ceramics, metals, minerals, and zeolites.

 

Vienna Ab Initio Simulation Package (VASP) is based on a program initially written at the University of Cambridge. VASP has the same roots as the CASTEP/CETEP code, but branched from this root at a very early stage. At the time, the VASP development was started, the name CASTEP was not yet established. The CASTEP version upon which VASP is based only supported local pseudopotentials and a Car-Parrinello type steepest descent algorithm.

 

http://cms.mpi.univie.ac.at/vasp/vasp/Contents.html

 

Car-Parrinello software (CPMD)
CPMD relies on the Born–Oppenheimer (BO) approximation and DFT. The BO approximation allows nuclear and electronic degrees of freedom to be decoupled, assuming that the electrons in each instantaneous configuration of the nuclei are always in their ground state. DFT recasts the intractable complexity of many-electron interactions into the form of an effective one-electron energy that is a unique functional of the electron density. Minimization of the functional with respect to the electronic wavefunctions leads to the well-known Kohn–Sham (KS) equations, which determine the electronic structure of the system.

 

ACCELRYS software (user friendly platform, but definitely not dummy proof).
http://accelrys.com/products/materials-studio/quantum-and-catalysis-software.html
http://accelrys.com/products/datasheets/castep.pdf

 

NFS - SAP2000 - information coming soon

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