Application sectors: High-performance computing for materials science, Optoelectronics and photonics, Scientific software and simulation workflows. Keywords: Bethe–Salpeter equation; Yambo; excitons; high-performance computing; GPU clusters; ScaLAPACK;
Application sectors: Optoelectronics and photonics, Semiconductors and 2D materials, High-performance materials simulation. Keywords: Excitons; Bethe–Salpeter equation; materials simulation; optical properties; symmetry; 2D materials; phonon-assisted luminescence;
Application sectors: Advanced materials discovery and design, Energy technologies and battery materials, Semiconductors, electronics and functional materials. Keywords: DFT, materials databases, inorganic crystals, Materials Cloud,
Application sectors: Heavy-element and relativistic materials modelling, Nuclear and radiation-related materials science, High-pressure and extreme-condition materials. Keywords: polonium, ab initio thermodynamics, spin-orbit coupling, phonons, quasi-harmonic
A new AI-assisted workflow automates transmission electron microscopy data analysis and turns experimental characterisation into simulation-ready digital twins. Demonstrated on SiGe heterostructures for scalable spin
MaX researchers developed a major extension in the TranSIESTA code to enable more accurate and scalable simulations of next-generation electronic and spintronic devices. As the
A team of researchers from MaX introduces a structure-driven approach to fitting LJ parameters for gold–water interactions with direct implications for simulations in catalysis, electrochemistry,
A team of researchers from MaX introduces a new first-principles framework to separate electrode and dielectric charge in crystalline ice with implications for the design
A recent paper by Stefano Baroni, published in Journal of Chemical Physics, provides a general theoretical proof of gauge invariance in thermal transport. Thermal conductivity
Applications: Nuclear energy & waste management, Advanced materials & catalysis (transition metal oxides), Computational materials software / HPC simulation tools. Modeling actinide and transition-metal compounds remains a bottleneck
How first-principles modelling uncovers universal excitonic phases in narrow-gap nanotubes and refines our understanding of correlated carbon systems. Application sectors: Quantum materials & nanoelectronics, Optoelectronics
How relativistic physics and exchange–correlation choices shape thermodynamic predictions in heavy metals. Application sectors: Nuclear energy & radiation shielding, Electronics & materials engineering, Aerospace &