About

Atomic-scale quantum simulations of materials using high-performance computers are an essential component of modern materials science and engineering. The majority of today’s atomic-scale simulations employ density-functional theory (DFT), and focus on materials properties such as structure, energetics, kinetics, and thermodynamic phase diagrams. Another class of materials properties, such as the electronic, optical, and transport properties of semiconductors, superconductors, and quantum materials, necessitate more complex and more time-consuming theoretical and computational approaches involving many-body electronic structure methods beyond DFT [Electronic excitations: density-functional versus many-body Green’s-function approaches; Electron-phonon interactions from first principles]. Often, these calculations require the use of elaborate computational workflows and the combination of multiple electronic structure software packages, rendering the use of these tools challenging to materials simulation experts who are approaching many-body methods for the first time.

MATCSSI aims to democratize these advanced many-body calculations by increasing synergies between existing open-source electronic structure software packages, and by offering simulation environments that are intuitive, easy-to-use, and self-contained.

The inspiring principle of MATCSSI is to “make easy things easy, and difficult things possible”. With this in mind, as a first step of this initiative we are working to produce open-source, no-strings-attached Jupyter Notebooks to facilitate calculations of electronic and optical excitations via the GW/BSE method using the BerkeleyGW code, and calculations of phonon-assisted quantum processes using the EPW code. Materials properties covered by these notebooks include: finite-­temperature quasiparticle band structures; light absorption and emission spectra; excitons, polarons, and their couplings; superconductivity; carrier transport; and light-driven quantum systems.