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Quantum Chemistry for Large Systems by Elias Rudberg

Quantum Chemistry for Large Systems by Elias Rudberg

Quantum Chemistry for Large Systems by Elias Rudberg

This note covers Hartree fock theory, Density functional theory, Integral evaluation, Coulomb matrix construction, Exchange matrix construction, Density matrix purification, Storage and manipulation of matrices, Large quantum chemistry calculations in practice and final remarks.

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s68 Pages
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