While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main …

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 …

ShengBTE is a software package for computing the lattice thermal conductivity of crystalline
bulk materials and nanowires with diffusive boundary conditions. It is based on a full iterative …

The thermal conductivities of materials are extremely important for many practical
applications, such as in understanding the thermal balance and history of the Earth, energy …

Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …

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 …

Wavelike thermal transport in solids, referred to as second sound, is an exotic phenomenon
previously limited to a handful of materials at low temperatures. The rare occurrence of this …

Following the emergence of many novel two-dimensional (2D) materials beyond graphene,
interest has grown in exploring implications for fundamental physics and practical …