Physical quantites
Physical quantities such as Hamiltonian and density matrices are representated through specific classes enabling various handlings.
Spin
Spin class to determine configurations and spin components. |
Matrices
Sparse energy density matrix object |
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Sparse density matrix object |
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Sparse Hamiltonian matrix object |
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Dynamical matrix of a geometry |
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Sparse overlap matrix object |
Self energies
Self-energies are specific physical quantities that enables integrating out semi-infinite regions.
Self-energy object able to calculate the dense self-energy for a given sparse matrix |
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Self-energy object with a wide-band electronic structure |
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Self-energy object able to calculate the dense self-energy for a given SparseGeometry in a semi-infinite chain. |
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Self-energy object using the Lopez-Sancho Lopez-Sancho algorithm |
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Bulk real-space self-energy (or Green function) for a given physical object with periodicity |
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Surface real-space self-energy (or Green function) for a given physical object with limited periodicity |
Bloch’s theorem
Bloch’s theorem is a very powerful procedure that enables one to utilize the periodicity of a given direction to describe the complete system.
Bloch's theorem object containing unfolding factors and unfolding algorithms |