The quantum Heisenberg antiferromagnet on the square lattice

The pure-quantum self-consistent harmonic approximation, a semiclassical method based on the path-integral formulation of quantum statistical mechanics, is applied to the study of the thermodynamic behaviour of the quantum Heisenberg antiferromagnet on the square lattice (QHAF). Results for various properties are obtained for different values of the spin and successfully compared with experimental data.Comment: Proceedings of the Conference "Path Integrals from peV to TeV - 50 Years from Feynman's paper" (Florence, August 1998) -- 2 pages, ReVTeX, 2 figure

Superconducting Fluctuation Corrections to the Thermal Current in Granular Metals

The first-order superconducting fluctuation corrections to the thermal conductivity of a granular metal are calculated. A suppression of thermal conductivity proportional to $T_c/(T-T_c)$ is observed in a region not too close to the critical temperature $T_c$. As $T\simeq T_c$, a saturation of the correction is found, and its sign depends on the ratio between the barrier transparency and the critical temperature. In both regimes, the Wiedemann-Franz law is violated.Comment: 9 pages, 7 figures. Replaced with published version. Important change

Effective Potential and Quantum Dynamical Correlators

The approach to the calculation of quantum dynamical correlation functions is presented in the framework of the Mori theory. An unified treatment of classic and quantum dynamics is given in terms of Weyl representation of operators and holomorphic variables. The range of validity of an approximate molucular dynamics is discussedComment: 8 pages, Latex fil

Thermodynamics of quantum dissipative many-body systems

We consider quantum nonlinear many-body systems with dissipation described within the Caldeira-Leggett model, i.e., by a nonlocal action in the path integral for the density matrix. Approximate classical-like formulas for thermodynamic quantities are derived for the case of many degrees of freedom, with general kinetic and dissipative quadratic forms. The underlying scheme is the pure-quantum self-consistent harmonic approximation (PQSCHA), equivalent to the variational approach by the Feynman-Jensen inequality with a suitable quadratic nonlocal trial action. A low-coupling approximation permits to get manageable PQSCHA expressions for quantum thermal averages with a classical Boltzmann factor involving an effective potential and an inner Gaussian average that describes the fluctuations originating from the interplay of quanticity and dissipation. The application of the PQSCHA to a quantum phi4-chain with Drude-like dissipation shows nontrivial effects of dissipation, depending upon its strength and bandwidth.Comment: ReVTeX, 12 pages, 9 embedded figures (vers.2: typo mistake fixed

Spectral shapes of solid neon

We present a Path Integral Monte Carlo calculation of the first three moments of the displacement-displacement correlation functions of solid neon at different temperatures for longitudinal and transverse phonon modes. The Lennard-Jones potential is considered. The relevance of the quantum effects on the frequency position of the peak and principally on the line-width of the spectral shape is clearly pointed out. The spectrum is reconstructed via a continued fraction expansion; the approximations introduced using the effective potential quantum molecular dynamics are discussed.Comment: 3 pages, 2 figures, 3 table

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Abstract not available

Heisenberg antiferromagnet on the square lattice for S>=1

Theoretical predictions of a semiclassical method - the pure-quantum self-consistent harmonic approximation - for the correlation length and staggered susceptibility of the Heisenberg antiferromagnet on the square lattice (2DQHAF) agree very well with recent quantum Monte Carlo data for S=1, as well as with experimental data for the S=5/2 compounds Rb2MnF4 and KFeF4. The theory is parameter-free and can be used to estimate the exchange coupling: for KFeF4 we find J=2.33 +- 0.33 meV, matching with previous determinations. On this basis, the adequacy of the quantum nonlinear sigma model approach in describing the 2DQHAF when S>=1 is discussed.Comment: 4 pages RevTeX file with 5 figures included by psfi

Global hybrids from the semiclassical atom theory satisfying the local density linear response

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 106, 186406, (2011)] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetical and structural testings, including thermochemistry and geometry, transition metal complexes, non-covalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20\% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semi-empirical dispersion corrections are also provided.Comment: 12 pages, 4 figure