XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
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Nov 30, 2022 - C++
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exchange-correlation-functionals
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Jan 14, 2026 - C++
Julia bindings to the libxc library for exchange-correlation functionals
julia bindings density-functional-theory libxc electronic-structure exchange-correlation-functionals
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Apr 18, 2026 - Julia
SPARC-atomSFE is a Python code for atomic structure calculations in the framework of Kohn-Sham DFT. The package supports both all- electron and norm-conserving pseudopotential calculations across a comprehensive hierarchy of exchange- correlation approximations, spanning local, semilocal, and nonlocal functionals.
density-functional-theory pseudopotentials finite-element-method all-electron exchange-correlation-functionals atomic-structure
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May 17, 2026 - Python
Siam Quantum 2: An open-source C toolbox for quantum modeling and electronic structure development.
density-functional-theory quantum-chemistry hartree-fock exchange-correlation-functionals quantum-molecular-dynamics
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Feb 7, 2026 - C
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