CP2K: 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.It is based on the Density Functional Tight Binding (DFTB) method, containing almost all of the useful extensions which had been developed for the DFTB framework so far. DFTB+: DFTB+ is a fast and efficient versatile quantum mechanical simulation package.NAMD: NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.Yambo relies on the Kohn-Sham wave functions generated by two DFT public codes: ABINIT, and PWscf. YAMBO: YAMBO is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.ABINIT: ABINIT is a program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a plane wave or wavelet basis.QUANTUM ESPRESSO: Quantum Espresso is an Integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale.(Licensed to CAU and available only via collaboration with Prof. Materials Studio: Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior.electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP: VASP is a computer program for atomic scale materials modeling, e.g.These commercial codes will be available through the collaborations with Clark Atlanta University.
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