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Register a new userCoulomb interaction and charge neutrality: Pariser, Parr and Pople Hamiltonian versus the Extended Hubbard Hamiltonian
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Added by
Emilio San-Fabi\\'an
Publication date
2013
fields
Physics
and research's language is
English
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The Extended Hubbard Hamiltonian used by the Condensed Matter community is nothing but a simplified version of the Pariser, Parr and Pople Hamiltonian, well established in the Quantum Chemistry community as a powerful tool to describe the electronic structure of {pi}-conjugated planar Polycyclic Aromatic Hydrocarbons (PAH). We show that whenever the interaction potential is non-local, unphysical charge inhomogeneities may show up in finite systems, provided that electrons are not neutralized by the ion charges. Increasing the system size does not solve the problem when the potential has an infinite range, and for finite range potentials these charge inhomogeneities become slowly less important as the potential range decreases and/or the system size increases. Dimensionality does also play a major role. Examples in bi-dimensional systems, such as planar PAH and graphene, are discussed to some extent.
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Understanding the robustness of topological phases of matter in the presence of interactions poses a difficult challenge in modern condensed matter, showing interesting connections to high energy physics. In this work, we leverage these connections to present a complete analysis of the continuum long-wavelength description of a generic class of correlated topological insulators: Wilson-Hubbard topological matter. We show that a Wilsonian renormalization group (RG) approach, combined with the so-called topological Hamiltonian, provide a quantitative route to understand interaction-induced topological phase transitions that occur in Wilson-Hubbard matter. We benchmark two-loop RG predictions for a quasi-1D Wilson-Hubbard model by means of exhaustive numerical simulations based on matrix product states (MPS). The agreement of the RG predictions with MPS simulations motivates the extension of the RG calculations to higher-dimensional topological insulators.
The molar spin susceptibilities $chi(T)$ of Na-TCNQ, K-TCNQ and Rb-TCNQ(II) are fit quantitatively to 450 K in terms of half-filled bands of three one-dimensional Hubbard models with extended interactions using exact results for finite systems. All three models have bond order wave (BOW) and charge density wave (CDW) phases with boundary $V = V_c(U)$ for nearest-neighbor interaction $V$ and on-site repulsion $U$. At high $T$, all three salts have regular stacks of $rm TCNQ^-$ anion radicals. The $chi(T)$ fits place Na and K in the CDW phase and Rb(II) in the BOW phase with $V approx V_c$. The Na and K salts have dimerized stacks at $T < T_d$ while Rb(II) has regular stacks at 100K. The $chi(T)$ analysis extends to dimerized stacks and to dimerization fluctuations in Rb(II). The three models yield consistent values of $U$, $V$ and transfer integrals $t$ for closely related $rm TCNQ^-$ stacks. Model parameters based on $chi(T)$ are smaller than those from optical data that in turn are considerably reduced by electronic polarization from quantum chemical calculation of $U$, $V$ and $t$ on adjacent $rm TCNQ^-$ ions. The $chi(T)$ analysis shows that fully relaxed states have reduced model parameters compared to optical or vibration spectra of dimerized or regular $rm TCNQ^-$ stacks.
We present thermodynamic and neutron scattering measurements on the quantum spin ice candidate Nd$_2$Zr$_2$O$_7$. The parameterization of the anisotropic exchange Hamiltonian is refined based on high-energy-resolution inelastic neutron scattering data together with thermodynamic data using linear spin wave theory and numerical linked cluster expansion. Magnetic phase diagrams are calculated using classical Monte Carlo simulations with fields along mbox{[100]}, mbox{[110]} and mbox{[111]} crystallographic directions which agree qualitatively with the experiment. Large hysteresis and irreversibility for mbox{[111]} is reproduced and the microscopic mechanism is revealed by mean field calculations to be the existence of metastable states and domain inversion. Our results shed light on the explanations of the recently observed dynamical kagome ice in Nd$_2$Zr$_2$O$_7$ in mbox{[111]} fields.
In recent years weve seen the birth of a new field known as hamiltonian complexity lying at the crossroads between computer science and theoretical physics. Hamiltonian complexity is directly concerned with the question: how hard is it to simulate a physical system? Here I review the foundational results, guiding problems, and future directions of this emergent field.
We establish the general form of effective interacting Hamiltonian for LaOFeAs system based on the symmetry consideration. The peculiar symmetry property of the electron states yields unusual form of electron-electron interaction. Based on the general effective Hamiltonian, we determine all the ten possible pairing states. More physical considerations would further reduce the list of the candidates for the pairing state.
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