Search Results for "theory"

...Sources are available with binaries to follow soon. News: V2.1 with many improvements released on 07/15/2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted.

Given dynamical coefficients and/or derivatives of the ionic potential with respect to normal (harmonic) vibrational modes, compute anharmonic energies and electric dipole-permitted transitions and intensities using nearly-degenerate perturbation theory (i.e. properly accounting for Fermi and Darling-Dennison resonances).

The Library is for Finite Transforms such as the Number Theoretic Transform (NTT) and Finite Radon Transform (FRT). Current modules include NTTW for NTTs with high resolution (microsecond) timing, basic array and imaging. The transforms are optimised for performance.

...Linear systems can be treated exactly within the full continuous D-infinity-h or C-infinity-v groups. The package is completely modular, allowing control over ordering of most steps within the limitations imposed by the theory. Flow is controled completely by tcsh shell scripts, many of which are provided in the package. Users may devise their own scripts, of course.

The new Atomic theory is proposed and coded.

Burkhard Heim's Mass Formula - A collection of programs that calculate the mass of a variety of sub-atomic particles, based on work by the late Burkhard Heim. http://www.heim-theory.com/