Topic: electronic-structure Goto Github
Some thing interesting about electronic-structure
Some thing interesting about electronic-structure
electronic-structure,Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
User: aromanro
electronic-structure,Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
Organization: atomec-project
Home Page: https://atomec-project.github.io/atoMEC/
electronic-structure,Directory of Fortran codes on GitHub, arranged by topic
User: beliavsky
electronic-structure,Hartree Fock solver
User: certik
electronic-structure,A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
User: chicheng45
electronic-structure,Donostia Natural Orbital Functional Software
User: donof
electronic-structure,Plane wave density functional theory using Julia programming language
User: f-fathurrahman
electronic-structure,TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
User: felixplasser
Home Page: https://theodore-qc.sourceforge.io/
electronic-structure,Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
User: frankwswang
Home Page: https://frankwswang.github.io/Quiqbox.jl/stable
electronic-structure, The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.
User: freude
electronic-structure,Python tool to manipulate Gaussian cube files
User: funkymunkycool
electronic-structure,The Ghent Quantum Chemistry Package for electronic structure calculations
Organization: gqcg
Home Page: https://gqcg.github.io/GQCP/
electronic-structure,Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
User: jarvist
electronic-structure,do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
User: jjgoings
electronic-structure,Python library to compute different properties of quantum tight binding models in a lattice
User: joselado
electronic-structure,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
electronic-structure,Post-processing toolkit for electronic structure calculations
Organization: judftteam
Home Page: https://masci-tools.readthedocs.io
electronic-structure,Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.
Organization: juliamatsci
electronic-structure,Density-functional toolkit
Organization: juliamolsim
Home Page: https://docs.dftk.org
electronic-structure,Julia bindings to the libxc library for exchange-correlation functionals
Organization: juliamolsim
electronic-structure,VASP Integrated Supporting Environment
Organization: kumagai-group
Home Page: https://kumagai-group.github.io/vise/
electronic-structure,Computes the electronic band structure of Zinc Blende semiconductor
User: laurentnevou
Home Page: https://en.wikipedia.org/wiki/Electronic_band_structure
electronic-structure,Computes the electronic band structure of bulk ZB semiconductor with k.p models WITH STRAIN
User: laurentnevou
Home Page: https://en.wikipedia.org/wiki/K%C2%B7p_perturbation_theory
electronic-structure,Tracking citations of atomistic simulation engines
User: ltalirz
Home Page: https://atomistic.software
electronic-structure,Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Organization: mala-project
Home Page: https://mala-project.github.io/mala/
electronic-structure,Plugin for OpenFermion which supports circuit compilation using ProjectQ.
User: mghibaudi
electronic-structure,A modular electronic structure theory code
Organization: molsturm
Home Page: https://molsturm.org
electronic-structure,Molecular Orbital PACkage
Organization: openmopac
Home Page: http://openmopac.net
electronic-structure,Simulation of quantum systems on a lattice
User: pablosanjose
electronic-structure,QuAcK: a software for emerging quantum electronic structure methods
User: pfloos
electronic-structure,Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
Organization: qmcpack
Home Page: http://www.qmcpack.org
electronic-structure,
Organization: quantum-dynamics-hub
Home Page: https://quantum-dynamics-hub.github.io/libra/index.html
electronic-structure,The electronic structure package for quantum computers.
Organization: quantumlib
electronic-structure,Quantum circuits for simulations of quantum chemistry and materials.
Organization: quantumlib
electronic-structure,OpenFermion plugin to interface with the electronic structure package Psi4.
Organization: quantumlib
electronic-structure,OpenFermion plugin to interface with the electronic structure package PySCF.
Organization: quantumlib
electronic-structure,Transfrormation between Cartesian coordinates and redundant internal coordinates
User: rmeli
electronic-structure,Unfolding the band structure of a supercell obtained with VASP
User: rubel75
electronic-structure,Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
User: santoshkumarradha
Home Page: https://pysktb.readthedocs.io/
electronic-structure,An open-source library for reduced-density matrix-based analysis and computation
User: sinamostafanejad
electronic-structure,Quantum Monte Carlo package, TurboRVB
Organization: sissaschool
Home Page: https://turborvb.sissa.it
electronic-structure,Band structure unfolding made easy!
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/easyunfold/
electronic-structure,Matlab Simulation Package for Ab-initio Real-space Calculations
Organization: sparc-x
electronic-structure,Simulation Package for Ab-initio Real-space Calculations
Organization: sparc-x
electronic-structure,SPMS table of pseudopotentials
Organization: sparc-x
electronic-structure,The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).
User: tkotani
electronic-structure,A massively parallel library for computing the functions of sparse matrices.
User: william-dawson
Home Page: https://william-dawson.github.io/NTPoly/
electronic-structure,Julia package to compute trap-assisted electron and hole capture in semiconductors
Organization: wmd-group
Home Page: https://wmd-group.github.io/CarrierCapture.jl/dev/
electronic-structure,Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
User: zhengl0217
electronic-structure,Fundamental scientific algorithms in Julia
User: zyth0s
Home Page: https://zyth0s.github.io/SciAlgs.jl/
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