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@article{Coury:2016:10.1103/PhysRevB.93.075101,
author = {Coury, MEA and Dudarev, SL and Foulkes, WMC and Horsfield, AP and Ma, P-W and Spencer, JS},
doi = {10.1103/PhysRevB.93.075101},
journal = {Physical Review B},
title = {Hubbard-like Hamiltonians for interacting electrons in s, p, and d orbitals},
url = {http://dx.doi.org/10.1103/PhysRevB.93.075101},
volume = {93},
year = {2016}
}

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TY  - JOUR
AB  - 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.
AU  - Coury,MEA
AU  - Dudarev,SL
AU  - Foulkes,WMC
AU  - Horsfield,AP
AU  - Ma,P-W
AU  - Spencer,JS
DO  - 10.1103/PhysRevB.93.075101
PY  - 2016///
SN  - 1550-235X
TI  - Hubbard-like Hamiltonians for interacting electrons in s, p, and d orbitals
T2  - Physical Review B
UR  - http://dx.doi.org/10.1103/PhysRevB.93.075101
UR  - http://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.075101
UR  - http://hdl.handle.net/10044/1/28458
VL  - 93
ER  -

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