Search Results for "electron"
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Showing 28 open source projects for "electron"
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Hex
Hydrogen-Electron Collisions
A computer code for simulation of electron-hydrogen scattering. Contains three (more or less) finished sub-programs: (a) “hex-ecs” which solves the Schrödinger equation in the B-spline basis, (b) “hex-dwba” which computes scattering variables for high energies using the distorted wave Born approximation of the first order and finally (c) “hex-db” which is a user interface to a plain SQLite database, where the intermediate results are being stored, and which is used to extract derived quantities like a cross section from it. -
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An all-electron full-potential linearised augmented-planewave (FP-LAPW) code. Designed to be as developer friendly as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.
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MCE - Marching Cube ELD
Crystallographic software for displaying voxel maps - electron density
MCE is an crystallographic experimental program for 3D and 2D electron density map visualization. The software is mainly focused on visualization of ELD calculated from X-ray diffraction data of small molecules, but it will work for small proteins as well. Download the installation file (default download) or find in "Files" the zip-file with instant copy of the program which does not require the installation. -
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Zgoubi is a raytracing code. Since 1972 it pushes charged particles through accelerators and beam lines, by stepwise solution of Lorentz force equation - and their spins via Thomas-BMT differential equation. Zgoubi simulates beam dynamics and polarization in a variety of accelerators (storage ring, synchrotron, cyclotron, betatron, microtron, FFAG, multi-pass ERL, etc) and optical systems (beam lines, magnetic and electrostatic optical components, time-of-flight and mass...
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ED Software project contains several programs used (mostly) for processing gas-phase electron diffraction (GED) experimental data.
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JDFTx
Joint Density Functional Theory
JDFTx is a plane-wave density functional theory code designed for electronic structure theory development. One prominent unique capability is the treatment of solvated electronic systems using joint density functional theory. Please see http://jdftx.org for download and compile instructions, tutorials, documentation and citation information. -
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NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time excited-state TDDFT calculations. The code is written to take advantage of multilevel parallelisms of the FEAST eigenvalue solver to target systems containing many distributed-memory compute nodes. The real space mesh is generated using the software tetgen.
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The Artificial SEM Image Generator (ARTIMAGEN) is a library that generates artificial scanning electron microscope (SEM) and helium-ion microscope images of various samples, including gold-on-carbon resolution sample, or some semiconductor features.
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Inelastica
Transport code and tools based on SIESTA and TranSIESTA (DFT-NEGF)
NOTE: The Inelastica project moved to https://github.com/tfrederiksen/inelastica/ in February 2018. Pre- and post-processing tools for SIESTA (DFT, quantum chemistry) and TranSIESTA (quantum transport): (1) Calculate phonon frequencies, e-ph couplings, and inelastic contributions to the conductance (IETS). (2) Access Hamiltonian etc from Python. Some code documentation and installation instructions are available at this mediawiki page: http://dipc.ehu.es/frederiksen/inelastica/index.php. -
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LER&LWR Calculator
Tool for line edge parameters calculation
Load a folder with images from raster electron microscope, choose necessary options and let the algorythm calculate the characteristics of the line. -
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Grid-based Coupled Electron and Electromagnetic field Dynamics (GCEED) is an open-source software package for massively parallel first-principles calculations of electron dynamics in real time and real space. The program codes are written in the Fortran 90/95 language with MPI and OpenMP. Time dependent density functional theory (TD-DFT) calculations can be performed on 100,000 CPU cores of K Computer with high parallel efficiency.
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RSchr-5
Solves one-electron Schrödinger equation, with SLEPc and PETSc
RSchr-5 calculates the smallest eigenvalues of the one-electron Schrödinger equation. The solved problem is defined on the finite domain, which is a box. The problem is solved with the zero Dirichlet boundary conditions. The implemented algorithm uses Finite Element Method with B-splines as basis functions. Disctretization leads to generalized eigenvalue problem. Program RSchr-5 solves the generalized eigenvalue problem by algorithms implemented in SLEPc amd PETSc libraries. ... -
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stellarics
Inverse Compton emission from heliospheres of sun and stars
...This program computes the spectrum and angular distribution of this emission. The software also includes general-purpose routines for inverse Compton scattering on a given electron spectrum, for example for interstellar or astrophysical source modelling. For further information see these publications: http://arxiv.org/abs/astro-ph/0607563, http://arxiv.org/abs/0801.2178, http://arxiv.org/abs/1104.2093, http://adsabs.harvard.edu/abs/2013NuPhS.239..266O and this conference presentation: https://confluence.slac.stanford.edu/download/attachments/130879399/poster_symposium_sun_2012.pdf and the corresponding conference paper http://arxiv.org/abs/1307.6798 2017 June 16: now available from gitlab https://gitlab.mpcdf.mpg.de/aws/stellarics which will be used for future develpments. -
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LibNucNucGam
Nuclear collision secondary particle production cross sections.
This Python library contains the parametrization of the Nucleus-Nucleus pi-meson (including subthreshold pions) and the direct hard photon gamma-ray production cross sections channels for calculating the secondary gamma-ray and electron/positron spectra based on arXiv:1608.03348. Please, if you use this library DO NOT reference to this webpage, instead reference to arXiv:1608.03348, "Parametrization of the nucleus-nucleus gamma-ray production cross sections below 100 GeV/nucleon: Subthreshold pions and Hard photons" by Ervin Kafexhiu COMING SOON... -
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work,... -
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ACCORD is a C library for composition of scanning electron or helium-ion microscope images with correction of drift. It produces significantly more accurate images than the traditional imaging techniques and also provides drift trajectories.
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NEGF Nanoscale Thermoelectric Simulator
Electrical and thermal quantum simulations of 1D nanoscale materials.
This code simulates the 1D coupled transport in nanoscale materials. Both the electrical and thermal transport are simulated using a Non-equilibrium Green's function (NEGF) to solve the wave equation. The models handle the electron-phonon, electron-electron, and phonon-phonon interactions. The electrical model is a 1D effective mass description and the thermal model is a 1D atomistic description. This code was specifically designed to investigate nanoscale thermoelectrics. More specifically, highly confined superlattice structures, where the periodicity is on the order of 5nm. ... -
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Acquisition software for electron microscopes. Runs on FEI Tecnai and Titan microscopes and is usable in material and life science applications
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PAMELA Schrodinger-Poisson Code
self-consistent schrodinger-poisson code for core-shell nanowires
PAMELA (Pseudospectral Analysis Method with Exchange & Local Approximations) is a self-contained suite of MATLAB codes that can calculate electronic energies, densities, wavefunctions, and band-bending diagrams within a self-consistent Schrödinger-Poisson formalism. -
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PLASMAKIN: a chemical kinetics package
A library to compute the electron and chemical kinetics on plasmas
PLASMAKIN is a package to handle physical and chemical data used in plasma physics modeling and to compute gas-phase and gas-surface kinetics data: particle production and loss rates, photon emission spectra and energy exchange rates. -
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easyNRG
A simple MATLAB implementation of Wilsons NRG-method
At the moment this code can calculate free electron gas and the SIAM (single-impurity-anderson-model) In this version, the only thing computed by the code is the energy flow. There is no calculation for any thermodynamic quantaties. The implementation is very slow and rather for educational purposes to get an idea of the NRG-method. For example: it is not considered, that only matrix elements between states, whos occupation number differs by one and S_z differs by 1/2. ... -
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EPLF
Electron Pair Localization Function
The Electron Pair Localization Function (EPLF) helps to understand chemical bonding in molecular systems. This code uses a modified formulation which allows the exact calculation of the EPLF for usual wave functions (HF,KS,CAS,...) -
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aufbau
"aufbau" is a program that creates electron configuration of an atom.
This is version 1.2 of "aufbau". Its purpose is to create electron configuration of an atom, molecule or ion, following, of course, the "Aufbau" Principle. You can subscribe to the project's mailing lit here: https://lists.sourceforge.net/lists/listinfo/atomic-aufbau-news -
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A multi-procedure, multi platform electron spectrum evaluation program, with special options for atomic physics and XPS/UPS spectroscopy.
