Ju Li's Simulation Archive

  • Atomistic simulation of water and ice (tar): Ewald sum for point-charged systems; SPC/E rigid molecule model using Constraint Dynamics; flexible water models.
  • Argon MD code version 1.0 (tar) using pair potential: NEV and NTP ensembles, micro-canonical fluctuation formulas for thermal expansion and elastic constants, Green-Kubo formalism for thermal conductivity (and shear viscosity). The newer version 2.0 (tar) is an optimized order-N code (notes) with temperature, stress/strain schedules.
  • Dynamical matrix and phonon dispersion calculations (tar) for crystalline and small super-cell Si/C systems. Similar implementation in C (tar) for pair-potential Argon.
  • Crystalline and defect-state SiC thermo-mechanical and thermal conductivity calculation by means of MD simulation code (tar) using the Tersoff potential.
  • Crystal space-group finder (code, input, output); irreducible BZ k-points mesh generator for total energy sum. LDOS (partial charge) symmetrization by dividing atoms into equivalent classes; equivalent neighbor analyzer (output).
  • High-accuracy Ewald sum module (tar): potential field, energy, forces, dynamical matrix; static and MD drivers.
  • Cohesive energy fitting of ab initio data to Universal Binding Curve and/or Taylor expansion, with automatic calibration of LDA value to experiments to infer for novel compounds (code and inputs); Tight-binding potential fitting of Si/C binary system.
  • (Failed attempt) to design magnetic solenoids that give the super-smooth magnetic field in prescribed region for use in MRI.
  • Conjugate gradient static energy minimizer under constant volume or pressure: f77 version (tar) for Si/C, and C version(tar) for Argon.
  • Multi-channel perturbation method (see paper) to calculate the Local Density of States (LDOS): parallel shared-memory f77/C version (tar) for Si/C system (www), and C version (tar) for pair-potential Argon.
  • Order-N MD fluid simulation, and the thermodynamical field estimator (tar). Also a project on parallel computing with up to 8 processors.
  • Mesoscale simulation of particle resistance (tar) to dislocation motion on the glide plane.
  • Evaluation of the quantum-mechanical pair-potential collision cross-secions using the Partial Wave method (tar); Basic Optical model (tar) for nuclear reaction cross-sections. Finite-difference solution of 1D and 2D Shrodinger's equation (tar) using the Crank-Nicholson method.
  • Quantum chemistry term project (tar) using GMS and BIOSYM softwares, to calculate the heat of formation of simple organic compounds; and to evaluate the van der Waals attraction between rare-gas atoms using high-order perturbation methods (see paper).
    Email: [email protected], phone: 614-292-9743.