Modified LAPW approach reaches Hartree-Fock limit total energies for solids and molecules at few μHa precision by constructing basis functions consistently with the HF Hamiltonian.
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QAssemble is a new pure-Python package for quantum many-body calculations that achieves up to 60x speedup via vectorization and discrete Lehmann representation while validating on graphene.
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Hartree-Fock Limit for Energies in Solids
Modified LAPW approach reaches Hartree-Fock limit total energies for solids and molecules at few μHa precision by constructing basis functions consistently with the HF Hamiltonian.
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QAssemble: A Pure Python Package for Quantum Many-Body Theory
QAssemble is a new pure-Python package for quantum many-body calculations that achieves up to 60x speedup via vectorization and discrete Lehmann representation while validating on graphene.