Lang-Firsov approaches to polaron physics: From variational methods to unbiased quantum Monte Carlo simulations

We review variational and quantum Monte Carlo approaches based on (extended) Lang-Firsov transformations of the Hamiltonian. Derivations for one, two and many electrons are given, and results for the Holstein polaron, the Holstein-Hubbard bipolaron, and the spinless Holstein model at finite carrier densities are presented.Comment: 40 pages, 15 figures, to be published in Polarons in Advanced Materials, Ed. A. S. Alexandrov (Canopus/Springer Publishing, Bristol) (2007); V2: typo in authors list correcte

Entropy Production and Equilibrium Conditions of General-Covariant Spin Systems

In generalizing the special-relativistic one-component version of Eckart's continuum thermodynamics to general-relativistic space-times with Riemannian or post-Riemannian geometry, we consider the entropy production and other themodynamical quantities such as the entropy flux and the Gibbs fundamental equation. We discuss equilibrium conditions in gravitational theories which are based on such geometries. In particular, thermodynamic implications of the non-symmetry of the energy-momentum tensor and the related spin balance equations are investigated, also for the special case of General Relativity.Comment: General-covariant spin systems are carefully discussed in the framework of non-equlibrium thermodynamics starting out with an already published entropy identit

Anderson Orthogonality and the Numerical Renormalization Group

Anderson Orthogonality (AO) refers to the fact that the ground states of two Fermi seas that experience different local scattering potentials, say |G_I> and |G_F>, become orthogonal in the thermodynamic limit of large particle number N, in that || ~ N^(- Delta_AO^2 /2) for N->infinity. We show that the numerical renormalization group (NRG) offers a simple and precise way to calculate the exponent Delta_AO: the overlap, calculated as function of Wilson chain length k, decays exponentially, ~ exp(-k alpha), and Delta_AO can be extracted directly from the exponent alpha. The results for Delta_AO so obtained are consistent (with relative errors typically smaller than 1%) with two other related quantities that compare how ground state properties change upon switching from |G_I> to |G_F>: the difference in scattering phase shifts at the Fermi energy, and the displaced charge flowing in from infinity. We illustrate this for several nontrivial interacting models, including systems that exhibit population switching.Comment: 10 pages, 7 figure

Prediction of high-Tc conventional superconductivity in the ternary lithium borohydride system

We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200 GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our calculations show that the ground state phase at ambient pressure, LiBH4, stays in the Pnma space group and remains a wide band-gap insulator at all pressures investigated. Other phases along the 1:1:x Li:B:H line are also insulating. However, a full search of the ternary phase diagram at 200 GPa revealed a metallic Li2BH6 phase, which is thermodynamically stable down to 100 GPa. This superhydride phase, crystallizing in a Fm¯3m space group, is characterized by sixfold hydrogen-coordinated boron atoms occupying the fcc sites of the unit cell. Due to strong hydrogen-boron bonding this phase displays a critical temperature of ∼100K between 100 and 200 GPa. Our investigations confirm that ternary compounds used in hydrogen-storage applications should exhibit high-Tc conventional superconductivity in diamond anvil cell experiments, and suggest a viable route to optimize the superconducting behavior of high-pressure hydrides, exploiting metallic covalent bonds