Theory and Simulation Facility (at Clark Atlanta University)

RSP BldgTheory and Simulation are a critical part of the Materials by Design process employed by PARADIM. PARADIM’s user resources for theory and simulation are under the direction of Prof. Xiao-Qian (Larry) Wang and located primarily at Clark Atlanta University. They are accessible remotely. All successful PARADIM projects should employ Theory and Simulation as an integral part of the research plan.

The following is a PARTIAL list of available solid state, quantum chemistry, and visualization codes supported by PARADIM. Interested users should consult with PARADIM technical staff for further information and assistance.

  • VASP: VASP is a computer program for atomic scale materials modeling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. (Licensed to CAU and available only via collaboration with Prof. Wang)
  • 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 . (Licensed to CAU and available only via collaboration with Prof. Wang)
  • 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.
  • YAMBO: YAMBO is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo relies on the Kohn-Sham wave functions generated by two DFT public codes: ABINIT, and PWscf.
  • NAMD: NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
  • DFTB+: DFTB+ is a fast and efficient versatile quantum mechanical simulation package. 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.
  • QUANTUM ESPRESSO: Quantum Espresso is an Integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
  • 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.
  • SIESTA: SIESTA is both a method and its computer program implementation to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
  • LAMMPS: Classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
  • VESTA: VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies.
  • P4VASP: Software that can use to visualize Band structures obtain from VASP and plot graphs.
  • VMD: Molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

Additional information on the use of these codes is available in the Materials by Design Toolbox.

Computer cycles are available via clusters at Clark Atlanta and Cornell. In addition, PARADIM has received an allocation from  XSEDE (an NSF supported supercomputer facility) and MARCC (through Johns Hopkins) 

Theory user facility staff include Dr. Xiao-Qian Wang (Professor), Dr. Duminda Samarakoon (Research Associate) and Gabriel Anyanwu (Graduate Student) at Clark Atlanta and  Prof. Craig J. Fennie and Dr. Betül Pamuk at Cornell. Dr. Samarakoon is available for general theory support; Dr. Pamuk is available for collaborative projects. Please contact Dr. Samarkoon for questions regarding the use of simulation resources for PARADIM proposals.