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theoretical and computational methodologies for the investigation of correlated molecular systems. The activities will include the use of Density Matrix Renormalization Group (DMRG) methods and Quantum Monte
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materials to improve catalytic performance in water oxidation reactions). To achieve this goal, we will leverage BCAM’s enhanced Bayesian sampling techniques, generalized hybrid Monte Carlo (MC) schemes, and
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significantly to the dose delivered to biological tissues. Monte Carlo simulations, especially those based on the Geant4 toolkit, rely on hadronic models whose predictive accuracy is still limited by
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one of the following areas: - Methodology development in wavefunction-based electronic structure methods, quantum Monte Carlo, tensor networks, or quantum embedding methods
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potentials (DeePMD-kit, NequIP/Allegro, or similar). Familiarity with cluster-expansion/Monte Carlo methods, thermodynamic integration, or elastic-constant calculations. Knowledge of high-pressure mineral
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electrocatalysis: The research involves the application and development of ab initio methods, molecular dynamics and kinetic Monte Carlo simulations to model electrocatalytic oxidation and reduction reactions
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radiation and using Monte Carlo simulation software (MCNP, GEANT4). Knowledge of multi-element analytical techniques (PIXE, XRF, ICP-MS). Valorization of Industrial Waste: Experience in developing processes
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Mathematics, and Statistics mirroring the School’s strong research programs. It has particular strengths in Algebra, Analysis, Combinatorics, Geometry, Mathematical Physics and Number Theory, Bayesian and Monte
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of Trás-os-Montes and Alto Douro Effective Member - ÂNGELA MARIA FERREIRA MARTINS Professor from the University of Trás-os-Montes and Alto Douro Effective Member - CARLOS ALBERTO E SILVA VENÂNCIO Professor
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development. Preferred Qualifications: Experience with diffraction for materials analysis using either x-rays or neutrons Experience developing diffraction software and/or reverse Monte Carlo software. Previous