620 research outputs found

    Two-orbital Hubbard model vs spin S=1S=1 Heisenberg model: studies on clusters

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    We perform exact numeric calculations for the two-orbital Hubbard model on the four-site cluster. In the limit of large on-site coupling the model becomes equivalent to the spin S=1S=1 Heisenberg model. By comparing energy spectra of these two models, we quantified the range of interaction parameters for which the Heisenberg model satisfactorily reproduces the two-orbital Hubbard model. Then we examined how the spectrum evolves when we are outside of this region, focusing especially on checking of how it is modified when various ways of interatomic hoppings of electrons between different orbitals are taken into account. We finally show how these modifications affect the dependence of specific heat on temperature.Comment: 8 pages, 7 figures, 2 table

    PMH19 COMPARATIVE ANALYSIS OF THE EFFICACY AND SAFETY OF ESCITALOPRAM WITH SERTRALINE AND VENLAFAXINE IN THE TREATMENT OF MAJOR DEPRESSIVE DISORDER (MDD)

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    Adaptive Resolution Simulation of Liquid Water

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    We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom representation. We show that this approach leads to the correct description of all essential thermodynamic and structural properties of liquid water.Comment: 4 pages, 3 figures; changed figure
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