An open API service providing repository metadata for many open source software ecosystems.

GitHub topics: electronic-structure

epfl-theos/koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

Language: Python - Size: 539 MB - Last synced at: about 12 hours ago - Pushed at: about 13 hours ago - Stars: 16 - Forks: 7

tangzhao20/dftscr

A suite of Python scripts for postprocessing DFT calculations.

Language: Python - Size: 359 KB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 2 - Forks: 0

JuliaMolSim/DFTK.jl

Density-functional toolkit

Language: Julia - Size: 88.9 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 476 - Forks: 94

QMCPACK/qmcpack

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

Language: C++ - Size: 396 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 335 - Forks: 147

deepmodeling/abacus-develop Fork of abacusmodeling/abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Language: C++ - Size: 148 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 197 - Forks: 141

quantumlib/OpenFermion

The electronic structure package for quantum computers.

Language: Python - Size: 47.2 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 1,587 - Forks: 389

SPARC-X/SPARC

Simulation Package for Ab-initio Real-space Calculations

Language: C - Size: 54.2 MB - Last synced at: 3 days ago - Pushed at: 4 days ago - Stars: 78 - Forks: 39

frankwswang/Quiqbox.jl

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

Language: Julia - Size: 11.8 MB - Last synced at: about 22 hours ago - Pushed at: about 23 hours ago - Stars: 34 - Forks: 2

mala-project/mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Language: Python - Size: 59.9 MB - Last synced at: 4 days ago - Pushed at: 5 days ago - Stars: 90 - Forks: 28

Beliavsky/Fortran-code-on-GitHub

Directory of Fortran codes on GitHub, arranged by topic

Size: 13.9 MB - Last synced at: 4 days ago - Pushed at: 5 days ago - Stars: 349 - Forks: 65

wangenau/eminus

Pythonic electronic structure theory.

Language: Python - Size: 127 MB - Last synced at: 4 days ago - Pushed at: 5 days ago - Stars: 17 - Forks: 6

joselado/pyqula

Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.

Language: Python - Size: 87.6 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 104 - Forks: 34

pfloos/QuAcK

QuAcK: a software for emerging quantum electronic structure methods

Language: Fortran - Size: 20.6 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 24 - Forks: 10

Quantum-Dynamics-Hub/libra-code

Language: Roff - Size: 354 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 51 - Forks: 49

GVourvachakis/TMDs-Electronic-Structure-DFT

Systematic DFT study of electronic properties in Group-VI transition metal dichalcogenides (TMDs) using GPAW. Includes band structure calculations, density of states analysis, and orbital projections for 1H, 1T, and 1T' phases. Course project for Computational Materials Science II at University of Crete.

Language: Python - Size: 102 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0

xatu-code/xatu

Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum

Language: C++ - Size: 19.7 MB - Last synced at: 5 days ago - Pushed at: 2 months ago - Stars: 22 - Forks: 10

AlexanderZ11234/TBMethod

Efficient construction and manipunation of tight-binding model

Language: Mathematica - Size: 28.4 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 11 - Forks: 1

SMTG-Bham/easyunfold

Band structure unfolding made easy!

Language: Python - Size: 233 MB - Last synced at: 6 days ago - Pushed at: 7 days ago - Stars: 53 - Forks: 11

JuDFTteam/best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Size: 5.99 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 498 - Forks: 44

tkotani/ecalj

The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).

Language: Fortran - Size: 368 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 30 - Forks: 18

openmopac/mopac

Molecular Orbital PACkage

Language: Fortran - Size: 50.9 MB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 148 - Forks: 34

sedaoturak/Quantum_Espresso_Colab

This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

Language: Jupyter Notebook - Size: 1.49 MB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 12 - Forks: 3

tjira/acorn

Fast and simple way to electronic structure methods.

Language: Zig - Size: 46.5 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 1 - Forks: 0

alejandrojuria/tightbinder

General purpose Slater-Koster tight-binding library for electronic structure calculations

Language: Python - Size: 21.3 MB - Last synced at: 6 days ago - Pushed at: over 1 year ago - Stars: 19 - Forks: 5

pablosanjose/Quantica.jl

Simulation of quantum systems on a lattice

Language: Julia - Size: 21.3 MB - Last synced at: 23 days ago - Pushed at: 23 days ago - Stars: 74 - Forks: 8

NWChemEx/NWChemEx

A top-level, user-focused, conglomerate repo for the NWChemEx project.

Language: C++ - Size: 7.77 MB - Last synced at: 24 days ago - Pushed at: 24 days ago - Stars: 11 - Forks: 2

kumagai-group/vise

VASP Integrated Supporting Environment

Language: Python - Size: 27.8 MB - Last synced at: 30 days ago - Pushed at: 30 days ago - Stars: 23 - Forks: 11

valence-labs/mess

MESS: Modern Electronic Structure Simulations

Language: Python - Size: 2.17 MB - Last synced at: about 5 hours ago - Pushed at: 2 months ago - Stars: 30 - Forks: 2

felixplasser/theodore-qc

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

Language: Python - Size: 26.3 MB - Last synced at: 19 days ago - Pushed at: 3 months ago - Stars: 31 - Forks: 9

ifilot/pypwdft

Python-based plane wave density functional theory code for educational purposes

Language: Python - Size: 11.1 MB - Last synced at: 24 days ago - Pushed at: 3 months ago - Stars: 27 - Forks: 1

WMD-group/CarrierCapture.jl

Julia package to compute trap-assisted electron and hole capture in semiconductors

Language: Jupyter Notebook - Size: 114 MB - Last synced at: 3 days ago - Pushed at: about 1 month ago - Stars: 56 - Forks: 24

santoshkumarradha/pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

Language: Python - Size: 10.7 MB - Last synced at: 19 days ago - Pushed at: over 1 year ago - Stars: 52 - Forks: 9

f-fathurrahman/PWDFT.jl

Plane wave density functional theory using Julia programming language

Language: Julia - Size: 55.1 MB - Last synced at: 13 days ago - Pushed at: about 2 months ago - Stars: 118 - Forks: 23

azadoks/PseudoPotentialIO.jl

Support for reading and using pseudopotentials in Julia

Language: Julia - Size: 857 KB - Last synced at: 7 days ago - Pushed at: about 1 year ago - Stars: 8 - Forks: 4

JuDFTteam/FLEUR

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Language: Fortran - Size: 74.4 MB - Last synced at: 3 days ago - Pushed at: 4 days ago - Stars: 13 - Forks: 2

SiddharthPandey23/sparc

Official codebase of SpaRC

Size: 449 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

GQCG/GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations

Language: Jupyter Notebook - Size: 2.26 GB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 35 - Forks: 11

PARSEC-real-space-code/PARSEC

A real-space electronic structure code

Language: Fortran - Size: 4.94 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 2 - Forks: 4

JuDFTteam/aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

Language: Python - Size: 452 MB - Last synced at: 10 days ago - Pushed at: about 2 months ago - Stars: 14 - Forks: 8

quantumlib/OpenFermion-Cirq 📦

Quantum circuits for simulations of quantum chemistry and materials.

Language: Python - Size: 1.72 MB - Last synced at: 28 days ago - Pushed at: over 4 years ago - Stars: 278 - Forks: 87

JuliaMolSim/Libxc.jl

Julia bindings to the libxc library for exchange-correlation functionals

Language: Julia - Size: 108 KB - Last synced at: 3 days ago - Pushed at: 2 months ago - Stars: 22 - Forks: 7

PARSEC-real-space-code/NanoGW

A code for excited state properties calculations on real-space grids

Language: Fortran - Size: 4.76 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 3 - Forks: 1

ltalirz/atomistic-software

Tracking citations of atomistic simulation engines

Language: JavaScript - Size: 64.4 MB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 19 - Forks: 12

liborsold/spinWannier

Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.

Language: Python - Size: 201 MB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 4 - Forks: 0

shry-project/SHRY

SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.

Language: Python - Size: 3.43 MB - Last synced at: 6 days ago - Pushed at: 2 months ago - Stars: 12 - Forks: 1

jjgoings/McMurchie-Davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

Language: Python - Size: 1.76 MB - Last synced at: about 2 months ago - Pushed at: 12 months ago - Stars: 82 - Forks: 19

sissaschool/turborvb

Quantum Monte Carlo package, TurboRVB

Language: Fortran - Size: 22.8 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 30 - Forks: 7

JuDFTteam/aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

Language: Python - Size: 363 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 14 - Forks: 10

kousuke-nakano/turbogenius

Python wrappers for TurboRVB

Language: Python - Size: 6.96 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 7 - Forks: 2

pulkin/cc-diagrams

Automatic diagram and code generation of quantum chemistry coupled-cluster equations

Language: Python - Size: 66.4 KB - Last synced at: about 2 months ago - Pushed at: about 7 years ago - Stars: 6 - Forks: 2

freude/NanoNet

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.

Language: Jupyter Notebook - Size: 3.21 MB - Last synced at: about 10 hours ago - Pushed at: over 1 year ago - Stars: 32 - Forks: 15

jlm785/pseudopotential

Modernized version of a pseudopotential generation code

Language: Fortran - Size: 451 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 4 - Forks: 2

epfl-theos/koopmans-kcp

Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1

Language: Fortran - Size: 312 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

mfherbst/aachen_introduction_dftk

A short lecture introducing plane-wave DFT methods and DFTK

Language: Jupyter Notebook - Size: 4.44 MB - Last synced at: 2 months ago - Pushed at: almost 3 years ago - Stars: 12 - Forks: 4

numericalEFT/BrillouinZoneMeshes.jl

High performance Brillouin Zone Meshes

Language: Julia - Size: 680 KB - Last synced at: 2 days ago - Pushed at: about 1 year ago - Stars: 11 - Forks: 1

JuDFTteam/masci-tools

Post-processing toolkit for electronic structure calculations

Language: Python - Size: 115 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 17 - Forks: 10

real-space/AngstromCube

A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory

Language: C++ - Size: 32.3 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 6 - Forks: 2

Anupam-Bh/ML_2D_flat_band

Codes and data used in our paper 'Deep learning approach to genome of two-dimensional materials with flat electronic bands'

Language: Python - Size: 85.4 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 6 - Forks: 2

DoNOF/DoNOFsw

Donostia Natural Orbital Functional Software

Language: BASIC - Size: 9.76 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 17 - Forks: 6

william-dawson/NTPoly

A massively parallel library for computing the functions of sparse matrices.

Language: Fortran - Size: 15.6 MB - Last synced at: about 2 months ago - Pushed at: 6 months ago - Stars: 21 - Forks: 10

SPARC-X/M-SPARC

Matlab Simulation Package for Ab-initio Real-space Calculations

Language: MATLAB - Size: 25.1 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 28 - Forks: 31

alejandrogallo/wavecar.hpp

A c++ library for reading and manipulating WAVECAR files from VASP

Language: C++ - Size: 127 KB - Last synced at: 3 months ago - Pushed at: about 4 years ago - Stars: 6 - Forks: 1

Marclie/SuaveStateScanner

Labels excited state potential energy curves (PECs) in electronic structure calculations by enforcing the continuity of the excited-state energies and properties

Language: Python - Size: 521 KB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 1 - Forks: 0

frankwswang/Orbital-adapted-VQE-demo

Variational quantum eigensolver (VQE) with top-level basis set optimization for electronic structure.

Language: Jupyter Notebook - Size: 562 KB - Last synced at: 5 days ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 1

epfl-theos/koopmans-qe-utils

Utilities related to running Koopmans-compliant functionals with Quantum ESPRESSO

Language: Fortran - Size: 84 KB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 3 - Forks: 0

jeffhammond/nwchem Fork of nwchemgit/nwchem

NWChem: Open Source High-Performance Computational Chemistry

Language: Fortran - Size: 321 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 4 - Forks: 2

Panadestein/gw_talk

A TUD seminar talk about GW methods

Language: HTML - Size: 4.01 MB - Last synced at: 5 days ago - Pushed at: over 3 years ago - Stars: 4 - Forks: 0

DoryeLEsteras/QuantumTools

The objective of this package is the automatization of input creation for the main DFT softwares and connected tools (currently QuantumEspresso, Wannier90, TB2J, WannierTools and SpinW) including automatization of the batch files of your clusters. A tool that provides a workflow with easy access, efficiency and error avoidance for users of DFT.

Language: Python - Size: 2.67 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 1 - Forks: 0

graphcore-research/mess 📦

MESS: Modern Electronic Structure Simulations

Language: Python - Size: 558 KB - Last synced at: 6 months ago - Pushed at: 9 months ago - Stars: 17 - Forks: 3

jarvist/Quante.jl

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2

Language: Julia - Size: 50.8 KB - Last synced at: about 2 months ago - Pushed at: about 4 years ago - Stars: 21 - Forks: 5

aromanro/APW

Augmented Plane Waves (both APW and LAPW), band structure computation

Language: C++ - Size: 226 KB - Last synced at: 2 months ago - Pushed at: over 1 year ago - Stars: 13 - Forks: 2

RMeli/irc

Transfrormation between Cartesian coordinates and redundant internal coordinates

Language: C++ - Size: 2.13 MB - Last synced at: about 2 months ago - Pushed at: about 3 years ago - Stars: 22 - Forks: 8

aromanro/KKR

Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

Language: C++ - Size: 119 KB - Last synced at: 2 months ago - Pushed at: over 1 year ago - Stars: 19 - Forks: 6

pthibaud/docker-DFT

Docker image for DFT and MD codes

Language: Dockerfile - Size: 49.8 KB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 1

QMCPACK/pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database

Language: PHP - Size: 52.4 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 12 - Forks: 14

diegonti/EE

Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.

Language: Python - Size: 18.5 MB - Last synced at: about 7 hours ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0

Frost-group/hpc-bin

Jarv's files from the HPC ~/bin

Language: Shell - Size: 191 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 5 - Forks: 0

TITAN-FZJ/TITAN

Tight-binding suite code for electronic structure of nanomaterials

Language: Fortran - Size: 14.7 MB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 2

JuDFTteam/JuKKR

Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)

Language: Fortran - Size: 224 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 2

zyth0s/SciAlgs.jl

Fundamental scientific algorithms in Julia

Language: Jupyter Notebook - Size: 2.54 MB - Last synced at: 7 months ago - Pushed at: about 3 years ago - Stars: 32 - Forks: 1

numericalEFT/ElectronLiquid.jl

Effective field theory approach to the electron liquid problem

Language: C - Size: 133 MB - Last synced at: about 1 month ago - Pushed at: about 2 months ago - Stars: 4 - Forks: 0

jamesETsmith/fri-cc

Fast-randomized iteration for coupled cluster.

Language: Python - Size: 275 KB - Last synced at: 2 months ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 0

SinaMostafanejad/OpenRDM 📦

An open-source library for reduced-density matrix-based analysis and computation

Language: C++ - Size: 8.35 MB - Last synced at: 7 months ago - Pushed at: about 2 years ago - Stars: 18 - Forks: 5

berquist/libresponse Fork of LambrechtLab/libresponse

A library for solving (linear) response equations in quantum chemistry

Language: C - Size: 83 KB - Last synced at: 5 days ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 1

Koushikphy/PESMan

PESMan - a program to manage global PES calculations

Language: Python - Size: 10.9 MB - Last synced at: 3 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

molsturm/sturmint 📦

Integral library for Sturmian-type orbitals

Size: 0 Bytes - Last synced at: over 1 year ago - Pushed at: over 7 years ago - Stars: 0 - Forks: 0

aakunitsa/GW-approximation

Reference implementation of GW

Language: Jupyter Notebook - Size: 935 KB - Last synced at: about 1 year ago - Pushed at: almost 6 years ago - Stars: 8 - Forks: 5

brands-d/Octoplot

Octoplot does quick pre-defined standard analyzing and plot routines on the results of ab-initio electronic structure calculations done with Octopus.

Language: Python - Size: 11.7 KB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0

asterlingchem/Tutorials

A repository containing tutorials for electronic structure analysis

Size: 1.36 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 3 - Forks: 0

walleXD/reactrolysis

electron-webpack starterkit built with typescript & react

Language: TypeScript - Size: 20.2 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

certik/hfsolver

Hartree Fock solver

Language: Jupyter Notebook - Size: 21.3 MB - Last synced at: about 2 months ago - Pushed at: about 7 years ago - Stars: 26 - Forks: 5

atomec-project/atoMEC

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

Language: Python - Size: 7.66 MB - Last synced at: 29 days ago - Pushed at: over 1 year ago - Stars: 17 - Forks: 12

molsturm/molsturm 📦

A modular electronic structure theory code

Language: Python - Size: 4.09 MB - Last synced at: 7 months ago - Pushed at: almost 7 years ago - Stars: 20 - Forks: 2

geokyr/structure-and-electrical-properties-of-materials

Physics of Materials - Electrical Properties - Semiconductors - Bohr Atomic Model - Crystal Structures - Material Classification | Structure and Electrical Properties of Materials at ECE NTUA

Language: MATLAB - Size: 1.21 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

santoshkumarradha/pyquestaal

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.

Language: Python - Size: 1.27 MB - Last synced at: 14 days ago - Pushed at: almost 3 years ago - Stars: 3 - Forks: 3

mfherbst/look4bas 📦

Interactively search for Gaussian basis sets

Language: Python - Size: 193 KB - Last synced at: 26 days ago - Pushed at: about 6 years ago - Stars: 5 - Forks: 3

rubel75/fold2Bloch-Wien2k

Unfolding of first-principle electronic band structure

Language: Fortran - Size: 1.41 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 12 - Forks: 5

rubel75/fold2Bloch-VASP

Unfolding the band structure of a supercell obtained with VASP

Language: Fortran - Size: 510 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 22 - Forks: 15

eugnsp/surface_arpes

Calculator of ARPES spectra for depletion/accumulation surface layers

Language: C++ - Size: 3.05 MB - Last synced at: over 1 year ago - Pushed at: almost 5 years ago - Stars: 6 - Forks: 2

nitroamos/QMcBeaver

Quantum Monte Carlo

Language: C++ - Size: 6.46 MB - Last synced at: over 1 year ago - Pushed at: over 6 years ago - Stars: 1 - Forks: 0

Related Keywords
electronic-structure 155 quantum-chemistry 48 density-functional-theory 42 band-structure 19 python 18 dft 18 computational-chemistry 13 hartree-fock 13 ab-initio 12 physics 11 condensed-matter-physics 10 chemistry 10 tight-binding 10 julia 9 vasp 8 magnetism 7 quantum 7 computational-materials-science 7 quantum-espresso 7 materials-science 6 hpc 6 quantum-monte-carlo 6 semiconductor 6 molecular-dynamics 6 kohn-sham 6 scientific-computing 6 electronic-structure-calculations 6 quantum-mechanics 6 photonics 5 schrodinger 5 schroedinger 5 greens-functions 5 band 5 cpp 5 forschungszentrum-juelich 5 judft 5 computational-physics 5 pseudopotentials 5 coupled-cluster 4 luttinger 4 plane-wave 4 real-space 4 kp 4 dkk 4 8-bands 4 machine-learning 4 simulation 4 optoelectronics 4 all-electron 4 quantum-computing 4 quantum-algorithms 4 zinc-blende 4 ase 4 atomistic-simulations 4 spintronics 4 high-performance-computing 4 defects 4 full-potential 4 pseudopotential 3 density-of-states 3 disorder 3 superconductivity 3 topology 3 matrix 3 schrodinger-equation 3 gaussian 3 qsgw 3 materials-informatics 3 condensed-matter 3 solid-state-physics 3 koopmans-functionals 3 strongly-correlated-systems 3 wien2k 3 scf 3 pyscf 3 high-throughput 3 spectroscopy 3 integrals 3 sturmian 3 kkr 3 ab-initio-simulations 3 boundary-conditions 3 sparse-matrix 3 gw 3 basis-set 3 sp3s 2 finite-difference 2 mpi-parallelization 2 electron-density 2 band-diagram 2 wx-widgets 2 configuration-interaction 2 vtk-applications 2 lapw 2 projector-augmented-wave 2 drude-weight 2 electrical-conductivity 2 fourier-methods 2 tfqmr 2 green-kubo 2