Search Results for "atomic"
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Showing 7 open source projects for "atomic"
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RMGDFT
Real Space Multigrid based electronic structure code.
News: active RMG development has moved to github https://github.com/RMGDFT News: V4.1.0 released on 09/29/2020 News: V4.0.0 released on 09/01/2020 with major updates. News: V3.0.0 released on 06/09/2018 with major updates. News: V2.2.2 released on 10/14/2017 with minor bug fixes. News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on... -
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DISCUS is a set of programs to simulate the atomic structure of disordered materials and calculate experimental properties such as diffuse scattering or the atomic pair distribution function.
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ANT.Gaussian
Quantum transport code based on Gaussian03/09
...Straightforwad use of ANT.G include the computation of the zero-bias conductance (or, alternatively, the electrical current under an applied bias voltage) of a variety of nanoscale systems such as molecular bridges or simply metallic atomic contacts as those created with scanning tunneling microscope or break junction techniques. The use of ANT.G may also be naturally extended to the computation of scanning tunneling spectroscopy and the simulation of scanning tunneling and electrostatic force microscopy. -
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ANT.1D
Quantum transport for tight-binding and ab initio Hamiltonians
ANT.1D is a stand-alone quantum transport code for essentially one-dimensional setups described by tight-binding or ab initio Kohn-Sham Hamiltonians obtained from other codes working with atomic basis sets (Gaussian, Crystal,SIESTA). Interfaces with Crystal and Gaussian codes are available. Electrodes are described either by nanowires of finite thickness or Bethe lattice electrodes. -
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piv_clustering
structural clustering of atomic trajectories based on PIV
This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. ... -
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PDFgetN is a program to process total scattering data obtained on neutron time-of-flight powder diffractometers and to obtain the atomic pair distribution function (PDF).
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The Fortran program MOLLY generates atomic positions in a molecule from those of a small number of prototype atoms and the molecule's point symmetry. It is intended as a time-saving aid in preparing input data for computational physics software.
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