The electronic structure package for quantum computers.
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Updated
Jul 16, 2024 - Python
The electronic structure package for quantum computers.
Quantum circuits for simulations of quantum chemistry and materials.
OpenFermion plugin to interface with the electronic structure package Psi4.
OpenFermion plugin to interface with the electronic structure package PySCF.
Plugin for OpenFermion which supports circuit compilation using ProjectQ.
Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Python tool to manipulate Gaussian cube files
Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
Band structure unfolding made easy!
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
Post-processing toolkit for electronic structure calculations
Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
VASP Integrated Supporting Environment
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
General purpose Slater-Koster tight-binding library for electronic structure calculations
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