Search Results for "density of states vasp"
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Showing 14 open source projects for "density of states vasp"
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BackBox seamlessly integrates with network monitoring and NetOps platforms and automates configuration backups, restores, and change detection. BackBox also provides before and after config diffs for change management, and automated remediation of discovered network security issues.
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Basic features: 1. Generate KPOINTS, POTCAR and INCAR for a given POSCAR file; 2. Elastic-constants using stress-strain or energy-strain methods; 3. Equation-of-state fitting; 4. Suggested k-paths for a given crystal structure; 5. Optical adsorption coefficient; 6. Band structure unfolding; 7. Fermi surface; 8. Density-of-states and band-structure; 9. Charge/spin density, Charge density difference; 10. Vacuum level and work function; 11. Wave-function analysis; 12. Molecular...
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TheoDORE
Theoretical Density, Orbital Relaxation and Exciton analysis
The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations. Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model. TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used... -
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The program calculates the self-consistent Fermi level and defect concentrations given a set of formation energies (at VBM). It is currently designed to work with VASP input i.e. the POSCAR for which the DOS has been calculated is required. The DOS should be present in a file called 'totdos.dat' which is 2 (or 3 for spin polarised) columned, with energy and DOS in the columns. The energy scale must be given with the VBM (or Fermi level for a metal) set to zero (in eV). The DOS is assumed...
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Quantum Honeycomp
Interactive program to calculate electronic properties in graphene
Calculate electronic properties of graphene-like systems with a user friendly interface. The code uses the tight binding approximation and it is able to stude in a 0D, 1D and 2D geometries, orbital and magnetic fields, intrinsic and extrinsic spin-orbit coupling, sublattice imbalance, and interactions at the mean field level. The most recent version can be found in https://github.com/joselado/quantum-honeycomp Example... -
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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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COOP for CRYSTAL
Calculate Crystal Orbital Overlap Population for the CRYSTAL program
A program to calculate Crystal Orbital Overlap Population (COOP) [1] for CRYSTAL program. It can also calculate BCOOP (Balanced COOP) [2]. The program reads in coefficients of crystal orbitals and overlap matrices obtained from the periodic calculations by the CRYSTAL98/03 program. Written by Yang Wang Department of Chemistry,Beijing Normal University Nov. 12th-13th, 2004 Usage: COOP [-v] [-t] [-r] control-file-name -v verbose -t generate control file template ... -
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PhaseGo
Automatic calculation and plot of phase diagram
... to the Rankine-Hugoniot conditions. All these qualities can be obtained based on the quasi-harmonic approximation (QHA) and/or full anharmonic free energy corrections (AFEC) from the high-temperature phonon density of states (DOS). More interestingly, with full anharmonic effects the possible phase boundaries of all the structures provided are analyzed and plotted automatically. So the high pressure and temperature phase diagram can be constructed and plotted easily by Phasego. -
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Crygr
Compare and visualize charge densities from various file formats.
This project is a small program using Qt for calculation and visualization of electron charge densities in crystals and molecules. It can create a 2D plane of charge densities or create a 1D representation of the charge densities along a given line, in both cases it can also export the graphical representations to various image formats. The program can import various file formats such as space 3D grids of charge density values, created in a quantum chemistry programs Gaussian, Crystal and VASP... -
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C-Tools
Input file preparation tool for DFT codes
This application can produce input files of various applications for density functional theory (DFT) calculations via user-friendly parameter adjustment using three-dimensional computer graphics (3DCG) and graphical user interfaces (GUI). Input-file conversion between different applications is also possible. Now C-Tools supports the three file formats for DFT codes, xTAPP, OpenMX, RSDFT, VASP and Quantum ESPRESSO(PWscf). -
Repfabric is a customer relationship management (CRM) software designed specifically for multi-line sales teams (i.e. reps, distributors, wholesalers, dealers, and manufacturers). It streamlines and simplifies the sales process by providing deep integration with email, contacts, calendars, and deal tracking. The platform enables users to track commissions from CRM to sale, make updates directly from mobile devices, and document sales calls using voice-to-text features.
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Python library to perform electronic structure calculations with tight binding models in different types of lattices and different dimensionalities. It allows to include different terms in the Hamiltonian as sublattice, exchange field or magnetic field. Provides functions to calculate different Green functions, band structure, density of states, transport using Landauer formula, topological invariants, etc.
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Nancy_EX
Quantum Chemistry: Excited States Topology
An open source code for the analysis of electronic excited states: Natural Transition Orbitals; Detachment and Attachment Density Matrices; Quantum Chemical Charge-Transfer Descriptors. The code is intended to postprocess Gaussian 03 and 09 outputs. Important Note: A new release with better compilation option has been released on November the 9th 2015. We strongly advise to use this one since the previous option may have led to some unexpected bugs. -
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Muninn
A software package for estimating generalized ensemble weights in Mark
We have moved to GitHub: https://github.com/muninnorg/muninn As of July 2015 we have moved to GitHub. The SourceForge page will preserved, with the old releases. Muninn is a software package for estimating generalized ensemble weights in Markov chain Monte Carlo (MCMC) simulations. The method is full automated and makes use of the generalized multihistogram (GMH) equations for estimation the density of states [1]. The package is implemented in C++ and has a convenient interface. -
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The aim of this project is to be a GUI front-end and visualization tools for the Vienna Ab-Initio Simulation Package, also know as VASP. VASP is density functional software which calculates a variety properties of solid state systems.
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Here, we apply the Wang-Landau (WL) method to compute the density of states for secondary structures of a given RNA sequence, and for hybridizations of two RNA sequences.
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