EPICAL - EPICAL in functional materials: Laying the Groundwork for CALculations of anharmonic Electron Phonon Interactions

cofunded by eu

EPICAL aims to lay the groundwork for a future ERC proposal by developing a prototype code to simulate temperature-dependent optoelectronic and transport properties in complex materials. The project addresses a critical gap in first-principles simulations: the lack of a unified method to capture both local disorder (positional polymorphism) and thermal effects such as anharmonicity and the coupling of electrons with nuclear vibrations (electron-phonon coupling). These phenomena strongly influence the behavior of energy-efficient materials, yet remain poorly understood due to the limitations of conventional DFT methods that rely on small cells and perturbative approximations. To overcome this, EPICAL builds on the PC’s prior methodological advances in anharmonic electron-phonon coupling. The new EPICAL code will extend current capabilities to perform nonperturbative simulations of transport and optical properties, combining machine learning (ML) potentials with large-scale quantum calculations. This will enable accurate modeling of locally disordered phases and temperature effects in large supercells that are otherwise inaccessible.

Beyond code development, EPICAL will carry out exploratory simulations on benchmark materials, providing proof-of-concept data and sharpening the scientific focus of the planned ERC proposal. With clear high-risk/high-gain elements, the project also includes a structured roadmap for proposal writing, external consultations, and strategic dissemination across Cyprus and the EU. Key outputs include a beta version of the EPICAL code, a dataset of locally disordered structures, high-impact publications, and increased visibility of the PC as a leader in computational materials science. EPICAL supports the EU’s clean energy goals by delivering tools for predictive modeling of next-generation materials.

Principal Investigator: Asst. Prof. Dr. Marios Zacharias

Grant Agreement: RIF/VISION ERC -PATH 2/0525/0019

Additional Info

Acronym: EPICAL
Website: Under construction
Center: CaSToRC
Funding Source: RIF/VISION ERC -PATH 2/0525
CyI Funding: €99,999.60
Funding Period: 2 years
Starting Date: 1/1/2026
End Date: 31/12/2027
Coordinator: THE CYPRUS INSTITUTE
Partners: THE CYPRUS INSTITUTE, TECHNISCHE UNIVERSITEIT DELFT, INSTITUT NATIONAL DE RECHERCHE EN INFORMATIQUE ET AUTOMATIQUE, FUNDACION IMDEA NETWORKS, KUNGLIGA TEKNISKA HOEGSKOLAN, UNIVERSIDAD PUBLICA DE NAVARRA