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 &
A team of researchers advance predictive materials science for high-pressure, high-temperature environments using first-principles HPC workflows. Application sectors: Aerospace, Energy & extreme-environment engineering, Advanced alloys
Understanding how solvated ions alter water’s molecular behaviour and dielectric response, with implications from planetary science to materials engineering. Application sectors: Planetary science and astrobiology,
Machine-learning molecular dynamics reveals distinct dynamical and spectroscopic signatures of low- and high-density liquid water, advancing the search for the elusive liquid–liquid critical point. Application
Advanced atomistic simulations are now more accessible than ever: the AiiDAlab Quantum ESPRESSO app allows users to perform state-of-the-art density functional theory calculations through a
Application sectors: Optoelectronics, Quantum materials, Semiconductor device engineering. Keywords: excitons, tr-ARPES, ultrafast dynamics, ab initio, layered semiconductors. Excitons govern the optical and electronic response of