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pro vyhledávání: '"Drigo, Enrico"'
We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploitin
Externí odkaz:
http://arxiv.org/abs/2402.04873
The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that the harmoni
Externí odkaz:
http://arxiv.org/abs/2307.09370
Publikováno v:
J. Chem. Phys. 159, 184107 (2023)
We present a method, based on the classical Green-Kubo theory of linear response, to compute the heat conductivity of extended systems, leveraging energy-density, rather than energy-current, fluctuations, thus avoiding the need to devise an analytica
Externí odkaz:
http://arxiv.org/abs/2306.09070
Autor:
Drigo, Enrico, Baroni, Stefano
Publikováno v:
J. Chem. Theory Comput. 2023, 19, 23
The application of a temperature gradient to an extended system generates an electromotive force that induces an electric current in conductors and a macroscopic polarization in insulators. The ratio of the electromotive force to the temperature diff
Externí odkaz:
http://arxiv.org/abs/2304.03573
Autor:
Drigo, Enrico, Resta, Raffaele
Publikováno v:
Phys. Rev. B 101, 165120 (2020)
The modern theory of orbital magnetization addresses crystalline materials at the noninteracting level: therein the observable is the k-space integral of a geometrical integrand. Alternatively, magnetization admits a local representation in r space,
Externí odkaz:
http://arxiv.org/abs/2002.11595
Akademický článek
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Autor:
Drigo E; SISSA─Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy., Baroni S; SISSA─Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy.; CNR-IOM─Istituto Officina Materiali, DEMOCRITOS SISSA Unit, 34136 Trieste, Italy., Pegolo P; SISSA─Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2024 Jul 23; Vol. 20 (14), pp. 6152-6159. Date of Electronic Publication: 2024 Jun 10.
