Software - Electronic and Atomistic

• VASP: The Vienna Ab initio Simulation Package (VASP) is a computer program for electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP. For more details visit the VASP site at Wien
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• QE: The Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. The QE distribution consists of a “historical” core set of components, such as PWscf, CP and a set of plug-ins that perform more advanced tasks, like Phonons, EPW etc. For more information on QE and its plug-ins and additional packages, refer the QE-Home
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• LAMMPS: The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is an open source classical molecular dynamics simulation code designed to run efficiently on parallel computers. It models an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using a variety of force fields and boundary conditions. For more details about the code and potentials, visit the developer site at Sandia National Laboratories.


• Phonopy: It is an open source package for the calculations of phonons (the quantized lattice vibrations) at harmonic and quasi-harmonic levels. It reads the forces or force constants obatined from various simulations codes such as VASP, Quantum ESPRESSO, LAMMPS, ABINIT, SIESTA, etc and uses symmetry relations for computing the elements of dynamical matrix. Phonopy works for all crystal symmetries and provides phonon band structure, phonon DOS and partial-DOS, phonon thermal properties, group velocity, mean square displacements, irreducible representations of normal modes, quasi-harmonic approximation (thermal expansion, heat capacity at constant pressure), mode Grüneisen parameters, non-analytical-term correction (LO-TO splitting) and it has been constantly updated with more features. It also provides Python API for use as a library. For more updates and features, see its github phonopy-site
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• VESTA: It is a Visualization software for Electronic and STructural Analysis. It is one of the widely used program for 3D visualization of the crystal structure models, volumetric data such as electron/nuclear densities, and crystal morphologies. It can be also used to analyze the crystal structure geometry-the chemical crystallographic analysis. It supports a variety of input and output file formats. For more updates and features, see its home page at VESTA JP-Minerals
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• Gaussian: It is suite of programs that provides state-of-the-art capabilities for electronic structure modeling. One can use this program to investigate the real-world chemical problems, in all of their complexity, even on modest computer hardware. Starting from the fundamental laws of quantum mechanics, the program Gaussian predicts the energies, molecular structures, vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments. It offers a wide range of methods for modeling compounds and chemical processes. For more details, visit Gaussian web site.
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