Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …

Scientific simulation codes are public property sustained by the community. Modern
technology allows anyone to join scientific software projects, from anywhere, remotely via …

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

Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

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 …

Thermoelectricity offers a sustainable path to recover and convert waste heat into readily
available electric energy, and has been studied for more than two centuries. From the …

Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Two-dimensional semiconductors have demonstrated great potential for next-generation
electronics and optoelectronics, however, the current 2D semiconductors suffer from …

Crystal defects affect the thermal and heat-transport properties of materials by scattering
phonons and modifying phonon spectra,,,,,,–. To appreciate how imperfections in solids …