Materials with ultrahigh or low thermal conductivity are desirable for many technological
applications, such as thermal management of electronic and photonic devices, heat …

A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the
periodicity of crystals allows for the excitation of propagating vibrational waves that carry …

Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers
propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann …

Abstract Machine-learned interatomic potentials enable realistic finite temperature
calculations of complex materials properties with first-principles accuracy. It is not yet clear …

Significant progress has been made in the past two decades about the micro/nanoscale
heat conduction. Many computational methods have been developed to accommodate the …

This review is designed to foster the discussion regarding the viability of postcombustion
CO2 capture by water-lean solvents, by separating fact from fiction for both skeptics and …

Predicting the thermal conductivity of glasses from first principles has hitherto been a very
complex problem. The established Allen-Feldman and Green-Kubo approaches employ …

We introduce a novel approach to model heat transport in solids, based on the Green-Kubo
theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and …