Search Results for "dft"
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Showing 26 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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Vendor Neutral AI SDK for EDA Agents
RTL, Verification, Lint, CDC, FECAD, Synthesis, DFT, SoC Integration
AI agent fleet for EDA: a Flow Manager, 7 domain Leads and 55 agents that parse RTL, build a design model, and run FECAD, DFT, RTL-static, verification, signoff and SoC-integration flows from one natural-language request. Ships a Python SDK, a CLI, a TUI, a WebGUI, an MCP facade, and VS Code and Cursor extensions. Runs entirely inside your network against a local model server or your own provider keys. One planner across RTL → CDC → DFT → DV → Signoff A modern sign-off chains ten or more tools, each with its own flags, logs and failure modes — and the engineer is the integration layer. ... -
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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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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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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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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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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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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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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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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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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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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). -
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ppienergy
Compute Protein Protein Interaction Energy Profile
Protein-protein interactions (PPIs) are crucial for understanding the signaling and disease mechanisms in a cell. In the present work, we have developed a new approach to explore the energy landscape of protein-protein interactions by employing a rapid modified DFT-D approach using the atomic coordinates obtained from X-ray and NMR spectroscopy data. The distance energy plots of contact residues in the interacting regions of several experimentally validated protein-protein complexes were computed to generate energy landscapes. Cumulative energy profiles of protein-protein complexes were generated for observing trends in the context of geometry (parallel, terminal), surface areas (large, medium, small) and interacting partners (homomer, heteromer). -
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DFT Functions With Octave
Real Spectrum Analysis with Octave and MATLAB
Abstract – A set of functions are presented for Octave / MATLAB that allow easy, consistent, and properly scaled DFT / FFT analysis of Signals and Noise. The techniques and functions presented are easily translated to other scripting or compiled programming languages. -
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A collection of projects I have developed in the past years. It contains: - a tool to compute height and angle of objects above horizon - a proof of concept of DFT and DWT to reduce audio files - a quantitative library with OOorg interface for Calc
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CQT-FW
CQT-FW is an audio analisys tool for multiple pitch recognition
...In CQT-FW we have the same frequency resolution as CQT, but with fixed length windows in time, what leads to a constant time resolution as well. And more, time and frequency resolution are not dependent like in CQT end DFT transforms. We also propose a post processing witch eliminate the high order harmonics, leaving only the fundamental frequencies. The transform got good results in a good range of frequencies, but still have problems in low frequencies. -
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FFTW
Fast Fourier Transform Library (FFTW)
A C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data. -
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A C++ implementation of Dynamic Field Theory (DFT), Amari kind of space-time continuous fields representing activation of populations in neural cortex. Source code for the GUI is available through SVN.
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Unofficial branch of MIT's MEEP, extending it (hence meepext) with export capabilities of DFT data to disk, in a better readable fashion than the default.
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A state-of-the-art 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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PyMOlyze is a graphical program to analyze the results of quantum chemistry (HF/DFT) calculations. Features include various population analyses, fragment analysis, monitoring structures during an optimization, and a simple, but powerful, XYZ editor.
