Journal
PHYSICAL REVIEW B
Volume 93, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.075101
Keywords
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Funding
- Centre for Doctoral Training on Theory and Simulation of Materials at Imperial College - EPSRC [EP/G036888/1]
- EuroFusion Consortium
- Euratom research and training programme [633053, 20142018]
- RCUK Energy Programme [EP/I501045]
- Thomas Young Centre [TYC-101]
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Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d orbitals. This paper derives the most general s, p, and d orbital Hubbard-like Hamiltonians consistent with the relevant symmetries, and presents them in ways convenient for practical calculations. We use the full configuration interaction method to study p and d orbital dimers and compare results obtained using the correct Hamiltonian and the collinear and vector Stoner Hamiltonians. The Stoner Hamiltonians can fail to describe properly the nature of the ground state, the time evolution of excited states, and the electronic heat capacity.
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