Search Results for "ab"
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Showing 11 open source projects for "ab"
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atomes
Analysis, visualization, edition of 3D atomistic models
...atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K atomes is developed by Dr. Sébastien Le Roux, research engineer for the CNRS Dr. Sébastien Le Roux works at the Institut de Physique et Chimie des Matériaux de Strasbourg. -
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ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation :... -
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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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pyxaid
PYthon eXtension for Ab Initio Dynamics
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This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
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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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Gecko Hamaker
Calculates Hamaker coefficient,interaction free energy,force,torque.
...The machine-readable optical property database is available for download and as a web service and makes available the full spectral optical properties of over 150 materials from both ab initio calculations and experimental measurements. -
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potfit
potfit force-matching code
The potfit code uses the force-matching method to generate effective potentials from ab-initio reference data. -
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psicode
An open-source quantum chemistry program package
PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. -
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(AB)² Simulation
Simulation for Physics / Bilogics Systems
Supports flow Simulation for Physics and Meso-Compartimental Simulations for Biological Systems. Uses a Container-Flow based System. -
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DEXA is dedicated to providing post-experiment signal processing of DiffXAS signals. By combining ab initio theory with measured spectra, structural strain parameters may be extracted from the differential signals at an intrinsic, atomic scale.
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