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Register a new userLocality of Interatomic Forces in Tight Binding Models for Insulators
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The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed into exponentially localised site energy contributions, thus providing qualitatively sharp estimates on the interatomic interaction range which justifies a range of multi-scale models. For insulators at finite Fermi-temperature we obtain locality estimates that are uniform in the zero-temperature limit. A particular feature of all our results is that they depend only weakly on the point spectrum. Numerical tests confirm our analytical results. This work extends and strengthens (Chen, Ortner 2016) and (Chen, Lu, Ortner 2018) for finite temperature models.
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A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability condition, we construct such a spatial decomposition for self-consistent tight binding models, extending recent results for linear tight binding models to the non-linear setting.
We consider atomistic geometry relaxation in the context of linear tight binding models for point defects. A limiting model as Fermi-temperature is sent to zero is formulated, and an exponential rate of convergence for the nuclei configuration is established. We also formulate the thermodynamic limit model at zero Fermi-temperature, extending the results of [H. Chen, J. Lu, C. Ortner. Arch. Ration. Mech. Anal., 2018]. We discuss the non-trivial relationship between taking zero temperature and thermodynamic limits in the finite Fermi-temperature models.
It is a generalized belief that there are no thermal phase transitions in short range 1D quantum systems. However, the only known case for which this is rigorously proven is for the particular case of finite range translational invariant interactions. The proof was obtained by Araki in his seminal paper of 1969 as a consequence of pioneering locality estimates for the time-evolution operator that allowed him to prove its analiticity on the whole complex plane, when applied to a local observable. However, as for now there is no mathematical proof of the abscence of 1D thermal phase transitions if one allows exponential tails in the interactions. In this work we extend Arakis result to include exponential (or faster) tails. Our main result is the analyticity of the time-evolution operator applied on a local observable on a suitable strip around the real line. As a consequence we obtain that thermal states in 1D exhibit exponential decay of correlations above a threshold temperature that decays to zero with the exponent of the interaction decay, recovering Arakis result as a particular case. Our result however still leaves open the possibility of 1D thermal short range phase transitions. We conclude with an application of our result to the spectral gap problem for Projected Entangled Pair States (PEPS) on 2D lattices, via the holographic duality due to Cirac et al.
Applications of the Huckel (tight binding) model are ubiquitous in quantum chemistry and solid state physics. The matrix representation of this model is isomorphic to an unoriented vertex adjacency matrix of a bipartite graph, which is also the Laplacian matrix plus twice the identity. In this paper, we analytically calculate the determinant and, when it exists, the inverse of this matrix in connection with the Greens function, $mathbf{G}$, of the $Ntimes N$ Huckel matrix. A corollary is a closed form expression for a Harmonic sum (Eq. 12). We then extend the results to $d-$dimensional lattices, whose linear size is $N$. The existence of the inverse becomes a question of number theory. We prove a new theorem in number theory pertaining to vanishing sums of cosines and use it to prove that the inverse exists if and only if $N+1$ and $d$ are odd and $d$ is smaller than the smallest divisor of $N+1$. We corroborate our results by demonstrating the entry patterns of the Greens function and discuss applications related to transport and conductivity.
In $TmB_4$, localized electrons with a large magnetic moment interact with metallic electrons in boron-derived bands. We examine the nature of $TmB_4$ using full-relativistic ab-initio density functional theory calculations, approximate tight-binding Hamiltonian results, and the development of an effective Kondo-Ising model for this system. Features of the Fermi surface relating to the anisotropic conduction of charge are discussed. The observed magnetic moment $sim 6 , mu_B$ is argued to require a subtle crystal field effect in metallic systems, involving a flipped sign of the effective charges surrounding a Tm ion. The role of on-site quantum dynamics in the resulting Kondo-Ising type impurity model are highlighted. From this model, elimination of the conduction electrons will lead to spin-spin (RKKY-type) interaction of Ising character required to understand the observed fractional magnetization plateaus in $TmB_4$.
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