Search Results for "dft"
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Showing 50 open source projects for "dft"
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DFTK.jl
Density-functional toolkit
The density-functional toolkit, DFTK for short, is a collection of Julia routines for experimentation with plane-wave density-functional theory (DFT). The unique feature of this code is its emphasis on simplicity and flexibility with the goal of facilitating algorithmic and numerical developments as well as interdisciplinary collaboration in solid-state research. -
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Materials Discovery: GNoME
AI discovers 520000 stable inorganic crystal structures for research
Materials Discovery (GNoME) is a large-scale research initiative by Google DeepMind focused on applying graph neural networks to accelerate the discovery of stable inorganic crystal materials. The project centers on Graph Networks for Materials Exploration (GNoME), a message-passing neural network architecture trained on density functional theory (DFT) data to predict material stability and energy formation. Using GNoME, DeepMind identified 381,000 new stable materials, later expanding the dataset to include over 520,000 materials within 1 meV/atom of the convex hull as of August 2024. The repository provides datasets, model definitions, and interactive Colabs for exploring these materials, computing decomposition energies, and visualizing chemical families. ... -
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TRACK code
Code for finding the transport properties using Kubo formalism.
...It is developed to calculate the temperature dependent transport properties (electrical conductivity, electronic part of thermal conductivity, Seebeck coefficient and Lorenz number) of different class of materials (e.g. correlated material) using the Kubo linear-response formalism. This method is implemented for estimating the transport properties using interacting (DFT+DMFT) and non-interacting (DFT) electronic structure methods. It is possible to use the relaxation time approximation in this code with the eigenvalues of DFT method. In present version, the code is interfaced with WIEN2k and eDMFTF codes. Please cite the paper mentioned below while using the TRACK code for your research. A. ... -
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MO Analyzer is a matlab-based toolbox tailored for ADF and ORCA users to explore density functional theory (DFT) output files from these packages.
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DFT based code for the embedding of a local TB code with deMon2K. This code reads deMon2k and calculates the self energy for orbital energies correction. To this end you need to modify the master version on deMon2k with the code given in the folder deMon2k_modifications
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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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FFT_Bitmap
FFT for bitmap graphics
Zweidimensionale DFT / FFT für Grafiken im Bitmapformat mit Filtereditor -
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sleef
Vectorized libm
...SLEEF implements vectorized versions of all C99 math functions, that utilize SIMD instructions of modern processors to make computation more efficient. The library also includes vectorized DFT subroutines. -
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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 : http://alamode.readthedocs.io/en/latest/ git repository : https://github.com/ttadano/alamode">
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CPARAM
Calculator for Structural Parameters of Armchair-type Nanotubes.
Calculator for structural PARAMeters of armchair-type Nanotubes. (cparam) Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich When simulating a relaxation process, it is common to obtain the distances and angles of the final bonds, as well as other geometric parameters, such as the radius of the structures, the height of the unit cell, among others. Therefore, a package was developed to calculate the parameters commonly... -
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PerfectSineWaves
Perfect and bit-perfect PCM encoded sine wave audio test tones
In this project, a perfect PCM sine wave is one that contains a single frequency at 0 dBTP and no error harmonics at all. A bit-perfect PCM sine wave has error harmonics due to encoding quantization, but they are at the minimum level possible for the chosen encoding. The generated wave files hold a sequence of one or more complete copies of a repeating pattern. A file containing a single pattern can be played in a loop to extend the play time. Because most audio players don't loop... -
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Book-Reviews-In-Mathematica
Partial Differential Equations, Complex Analysis, Mathematica, Farlow
Cliff* Notes, Mathematica Evaluatable "Partial Differential Equations for Scientists and Engineers", Farlow "Physics for Scientists and Engineers", Serway "A First Course in Complex Analysis", Beck "PDE", Asmar "PDE, An Introduction", Colton "Elementary Differential Equations", 7th, Rainville "Ordinary Differential Equations", Tenenbaum "Linear Algebra And It's Applications", Lay "Swokowski Calculus", 5th, Swokowski "Chemistry Concepts & Problems, A Self-Teaching Guide",... -
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DeepH-pack
Deep neural networks for density functional theory Hamiltonian
DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS. -
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dft_installer.sh
Automated Installer for VASP, SIESTA, their libraries and utilities
Automated Installer for VASP, SIESTA, and their libraries and utilities for serial and parallel modes in a Linux environment. (dft_installer.sh) Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich High-performance scientific software is commonly compiled on the computing system, for optimizing it according to its specific characteristics. However, this compilation is often a tedious and limiting process, which frequently... -
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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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SMASH
Massively parallel software for quantum chemistry calculations
Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores with high parallel efficiency. -
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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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RMGDFT
Real Space Multigrid based electronic structure code.
...Sources are available with binaries to follow soon. News: V2.1 with many improvements released on 07/15/2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted. -
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QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. See https://qmforge.net for more info.
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SGsimv2
smart grid co-simulation
...Related Publications: Abdalkarim Awad, Peter Bazan and Reinhard German, " A Short Tutorial On Using SGsim Framework For Smart Grid Applications" Proceedings of the 10th EAI on Performance Evaluation Methodologies and Tools 2016, Taormina, Italy, pp.1-6, October 2016 Abdalkarim Awad, Peter Bazan and Reinhard German, " Co-Simulation-Based Evaluation of Volt-VAR Control," IEEE PES Innovative Smart Grid Technologies Europe (ISGT Europe), Ljubljana, Slovenia, pp. 1-6, October 2016 Abdalkarim Awad, Peter Bazan and Reinhard German, "SGsim: Co-Simulation Framework for ICT-Enabled Power Distribution Grids," (MMB & DFT 2016), Münster, Germany, pp. 5-8, April 2016 Abdalkarim Awad, Peter Bazan and Reinhard German, "SGsim: a Simulation Framework for Smart Grid Applications," Proceedings of the IEEE International Energy Conference (ENERGYCON 2014), Dubrovnik, Croatia. -
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CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.
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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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Iphigenie
A fast and versatile molecular dynamics program
The molecular mechanics (MM) program Iphigenie provides a broad range of molecular dynamics (MD) methods and technologies, including polarizable force fields (PMM), the HADES reaction field, and QM/(P)MM hybrid simulations.