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David Koes edited paragraph_textit_Ab_initio_Calcuation__.tex
about 8 years ago
Commit id: 388d7db4b9a3ad5290e91f8f6bc0479dc13686d3
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GPAW \cite{gpaw} is a DFT code that uses the projector-augmented wave (PAW) technique \cite{Bl_chl_1994,Kresse_1999} and integrates with the atomic simulation environment (ASE) \cite{Bahn_2002}.
Helpful Open-source Research TOol for N-fermion systems (HORTON) has as a primary design goal ease of extensibility for researching new methods in \textit{ab initio} electronic structure theory.
JANPA \cite{Nikolaienko_2014} computes natural atomic orbitals from a reduced one-particle density matrix.
Massively Parallel Quantum Chemistry program (MPQC) \cite{Janssen95}
can compute Hartree-Fock energies and gradients, density functional theory energies and gradients, and second-order perturbation theory energies and gradients.
\paragraph{Helper Applications}