2. NANIWA series is a computational code for performing first principles quantum dynamics calculations. As the description implies, it is a quantum mechanical version of classical molecular dynamics (MD) calculations. A classical description of the system involved in, e.g., surface reactions (dissociative scattering, molecular scattering, dissociative adsorption, associative desorption, etc.) can be used, when quantum effects, such as tunneling, diffractions, and electronic excitations, play no essential role in the dynamics.

​

In addition to this, the kinetic energy of, e.g., the impinging particle must be large enough, to ensure that the de Broglie wavelength is much smaller than the lattice constant of the solid (typically of the order of a few Angstroms), to be able to neglect interference phenomena. For hydrogen, with a translational energy of say 20 meV, the de Broglie wavelength is a few Angstroms. This dictates that we treat hydrogen as a quantum particle!



For all the relevant surface reactions, there is a strong interaction between the impinging particle and the surface. This compounds the situation because interactions imply coupling between the internal degrees-of-freedom (e.g., vibration, rotation, and translation) of the particles immediately involved in the reaction. The vibrational motion, e.g., requires a quantum description, esp., when the respective quanta are large. Thus, the coupling between the internal degrees-of-freedom also requires a quantum mechanical description. As one would expect, the is computation code could also handle such problems as quantum transport, and quantum scattering in general.



For the first principles quantum dynamics calculation done by NANIWA series can be broken down into two main stages, viz.,

       a. Determination of the effective potential energy (hyper-) surface (PES) governing the reaction, based on the density functional

           theory
       b. Solution of the corresponding multi-dimensional Schrodinger equation for the reaction described by the above-determined

            PES, based on the coupled-channel method and the concept of a local reflection matrix.

Reference: http://www.dyn.ap.eng.osaka-u.ac.jp/web/naniwa.html

 

​

3. The HiLAPW program package is designed to perform band-structure calculations based on the density functional theory (DFT). Its main features include scalar-relativistic spin-polarized calculations within the local (spin) density approximation (LSDA); all-electron self-consistent calculations; total-energy and atomic-force calculations for determining the equillibrium structure and phonons; electron density-of-states (DOS) calculations; and electron density and potential function calculations for 2D or 3D drawings.
The package contains several executable modules to perform part of the calculations. All of the modules can be made and inter-connections between different modules can be done. Some other files are also used for the connections. Additionally, the package includes a post-script plot tool, atomic, space-group and Brillouin-zone data and some tutorial examples.
 

Reference: http://www.cmp.sanken.osaka-u.ac.jp/~oguchi/HiLAPW/index.html



4.  STATE-Senri

”STATE” is an abbreviation for “Simulation Tool for Atom Technology” and it is a standard first principles molecular dynamics code based on density functional theory with pseudo-potentials and a plane wave basis set, developed mainly in the Joint Research Center for Atom Technology (JRCAT) of the National Institute for Advanced Interdisciplinary Research (NAIR), with helps from many colleagues in Japan. For a brief summary of the development of STATE dating back to the middle of 1980’s, follow the reference below.

STATE is now becoming an important and powerful tool not only for the theoretical group in JRCAT but also for many other groups in Japan. Plans to develop STATE and to try to implement more functions into STATE in near future are on-going. Therefore, STATE is updated frequently and the input and output files explained in the STATE-Senri manual (see reference below) might be inconsistent with the latest version of the code.

STATE was designed to perform band structure, total enegy and molecular dynamics calculations on parallel supercomputers. Its main features include norm-conserving pseudopotentials (Troullier & Martins type) and ultra-soft pseudopotentials (Vanderbilt type); local (spin) density approximation (LSDA) and the generalized gradient approximation (PBE version); LDA+U method for strongly correlated systems; Davidson and RMM methods with real-space technique which can be used for the electronic structure calculations; total energy and force calculations for determining the equilibrium structure and for molecular dynamic simulations; automatic K-points generation with corrected linear tetrahedral method for the K-space integration; parallelized FFT; and parallelization by MPI so that the code can run across many computers.

Reference: http://ann.phys.sci.osaka-u.ac.jp/CMD/STATE-Senri/STATE_1.html